Relationship Network
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2249
- Core Entity Id
- 5688
- Source Entity Count
- 1
- Preferred Name
- 5-methyl-tetradecane
- Name En
- Pubchem Id
- 15268
- Smiles Canonical
- CCCCCCCCCC(C)CCCC
- Molecular Formula
- C15H32
- Molecular Weight
- 212.4210
- Inchikey
- KUVMKLCGXIYSNH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H32/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h15H,4-14H2,1-3H3
- Isomeric Smiles
- CCCCCCCCCC(C)CCCC
- Cas Id
- 1560-95-8
- Ob Score
- 16.1530
- Mol Logp
- 5.9534
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.3710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Methyl-Tetradecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-methyl-tetradecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-methyl-tetradecane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-methyl-tetradecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-Methyl-Tetradecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-methyl tetradecane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-methyl-tetradecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-methyl-tetradecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-methyl-tetradecane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1560-95-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
1560-95-8
Role
alias
Source
HERB_v2
Preferred
No
Name
2-METHYLTETRADECANE
Role
alias
Source
HERB_v2
Preferred
No
Name
2-METHYLTETRADECANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
25117-32-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
25117-32-2
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methyltetradecan
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methyltetradecan
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methyltetradecane
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methyltetradecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
68551-20-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
68551-20-2
Role
alias
Source
HERB_v2
Preferred
No
Name
6V30XLA02Y
Role
alias
Source
HERB_v2
Preferred
No
Name
6V30XLA02Y
Role
alias
Source
itcmdb_public
Preferred
No
Name
C13-16 Isoparaffin
Role
alias
Source
HERB_v2
Preferred
No
Name
C13-16 Isoparaffin
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90873321
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90873321
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 271-370-0
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 271-370-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-158674
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC158674
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetradecane, 2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetradecane, 2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetradecane, 5-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetradecane, 5-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-LED42LZG6O
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-LED42LZG6O
Role
alias
Source
itcmdb_public
Preferred
No
Name
isopentadecane
Role
alias
Source
HERB_v2
Preferred
No
Name
isopentadecane
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Methyl-Tetradecane5-methyl tetradecane1560-95-82-METHYLTETRADECANE25117-32-25-Methyltetradecan5-Methyltetradecane68551-20-26V30XLA02YC13-16 IsoparaffinDTXSID90873321EINECS 271-370-0NSC-158674NSC158674Tetradecane, 2-methyl-Tetradecane, 5-methyl-UNII-LED42LZG6Oisopentadecane
Cross References
Trusted external identifiers retained for this final record.
Cas
1560-95-8
Herb
HBIN006096HBIN011820
Tcmid
23794
Tcmsp
MOL005299
Sym Map
SMIT00379SMIT20681
Tcm Id
8552
Pub Chem
1526898976
Tcmbank
TCMBANKIN012087TCMBANKIN025437
Etcm Ingredient
5-methyl tetradecane
Itcmdb Generated
ITX-INGREDIENT-1525CBB83778ITX-INGREDIENT-B886DE76C2B8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H32/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h15H,4-14H2,1-3H3InChI=1S/C15H32/c1-4-6-8-9-10-11-12-14-15(3)13-7-5-2/h15H,4-14H2,1-3H3
Mol Wt
212.421
Cas Id
1560-95-8
Smiles
CCCCCCCCCC(C)CCCCCCCCCCCCCCCCC(C)C
Mol Log P
5.953400000000006
Version
v1,v2v2
In Ch Ikey
KUVMKLCGXIYSNH-UHFFFAOYSA-NSQKZZFHVQCSUHZ-UHFFFAOYSA-N
Ob Score
16.15316.15325316.15325318
Suppress
0
Num Hdonors
0
Drug Likeness
0.371
Num Hacceptors
0
Isomeric Smiles
CCCCCCCCCC(C)CCCCCCCCCCCCCCCCC(C)C
Molecule Weight
212.47
Canonical Smiles
CCCCCCCCCC(C)CCCCCCCCCCCCCCCCC(C)C
Herb Alias Names
2-METHYLTETRADECANE1560-95-8Tetradecane, 2-methyl-68551-20-2C13-16 Isoparaffinisopentadecane6V30XLA02YUNII-LED42LZG6OEINECS 271-370-0
Molecular Weight
212.250
Molecular Weight
212.41
Molecule Formula
c15h32
Molecular Formula
C15H32
Molecular Formula
C15H32
Molecular Formula
C15H32
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.025
Quantitative Estimate Of Drug Likeness（Qed）
0.371