Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 775
- Core Entity Id
- 4055
- Source Entity Count
- 1
- Preferred Name
- 2,4-dimethyl-decane
- Name En
- Pubchem Id
- 520357
- Smiles Canonical
- CCCCCCC(C)CC(C)C
- Molecular Formula
- C12H26
- Molecular Weight
- 170.3400
- Inchikey
- OJAFXEXESSNPMH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H26/c1-5-6-7-8-9-12(4)10-11(2)3/h11-12H,5-10H2,1-4H3
- Isomeric Smiles
- CCCCCCC(C)CC(C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.6390
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4880
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,4-Dimethyl decane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,4-dimethyl-decane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,4-dimethyl-decane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,4-dimethyl-decane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,4-Dimethyldecane
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Dimethyldecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2801-84-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2801-84-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040751492
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040751492
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229391
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229391
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID301378847
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID301378847
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30950701
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30950701
Role
alias
Source
itcmdb_public
Preferred
No
Name
Decane, 2,4-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Decane, 2,4dimethyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
starbld0046472
Role
alias
Source
HERB_v2
Preferred
No
Name
starbld0046472
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,4-Dimethyl decane2,4-Dimethyldecane2801-84-5AKOS040751492CHEBI:229391DTXCID301378847DTXSID30950701Decane, 2,4-dimethyl-Decane, 2,4dimethylstarbld0046472
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004355
Tcmid
42368
Pub Chem
520357
Tcmbank
TCMBANKIN008020
Etcm Ingredient
2,4-Dimethyl decane
Itcmdb Generated
ITX-INGREDIENT-8FEE866045D5
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C12H26/c1-5-6-7-8-9-12(4)10-11(2)3/h11-12H,5-10H2,1-4H3
Mol Wt
170.34
Smiles
CCCCCCC(C)CC(C)C
Mol Log P
4.639000000000005
In Ch Ikey
OJAFXEXESSNPMH-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.488
Num Hacceptors
0
Isomeric Smiles
CCCCCCC(C)CC(C)C
Canonical Smiles
CCCCCCC(C)CC(C)C
Herb Alias Names
2,4-DimethyldecaneDecane, 2,4-dimethyl-2801-84-5DTXSID30950701Decane, 2,4dimethylstarbld0046472CHEBI:229391DTXCID301378847AKOS040751492
Molecular Weight
170.200
Molecular Weight
170.33 g/mol
Molecular Formula
C12H26
Molecular Formula
C12H26
Molecular Formula
C12H26
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.023
Quantitative Estimate Of Drug Likeness（Qed）
0.488