Relationship Network
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4370
- Core Entity Id
- 8046
- Source Entity Count
- 1
- Preferred Name
- 3-ethyl-5-(2-ethylbutyl)octadecane
- Name En
- Pubchem Id
- 292285
- Smiles Canonical
- CCCCCCCCCCCCCC(CC(CC)CC)CC(CC)CC
- Molecular Formula
- C26H54
- Molecular Weight
- 366.7180
- Inchikey
- MFLJAIATZVGFPM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C26H54/c1-6-11-12-13-14-15-16-17-18-19-20-21-26(22-24(7-2)8-3)23-25(9-4)10-5/h24-26H,6-23H2,1-5H3
- Isomeric Smiles
- CCCCCCCCCCCCCC(CC(CC)CC)CC(CC)CC
- Cas Id
- 55282-12-7
- Ob Score
- 12.0326
- Mol Logp
- 9.9563
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 20
- Drug Likeness
- 0.1880
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Ethyl-5-(2-Ethylbutyl)Octadecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-ethyl-5-(2-ethylbutyl)octadecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-ethyl-5-(2-ethylbutyl)octadecane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-ethyl-5-(2-ethylbutyl)octadecane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-ethyl-5-(2-ethylbutyl)octadecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-Ethyl-5-(2'-ethylbutyl)octadecane
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Ethyl-5-(2'-ethylbutyl)octadecane
Role
alias
Source
TCMBank
Preferred
No
Name
3-Ethyl-5-(2-ethylbutyl)octadecane #
Role
alias
Source
itcmdb_public
Preferred
No
Name
55282-12-7
Role
alias
Source
TCMBank
Preferred
No
Name
55282-12-7
Role
alias
Source
HERB_v2
Preferred
No
Name
55282-12-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:192074
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:192074
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID80254488
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID80254488
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50303356
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50303356
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC157984
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC157984
Role
alias
Source
TCMBank
Preferred
No
Name
NSC157984
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octadecane, 3-ethyl-5-(2-ethylbutyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octadecane, 3-ethyl-5-(2-ethylbutyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Octadecane, 3-ethyl-5-(2-ethylbutyl)-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-Ethyl-5-(2'-ethylbutyl)octadecane3-Ethyl-5-(2-ethylbutyl)octadecane #55282-12-7CHEBI:192074DTXCID80254488DTXSID50303356NSC157984Octadecane, 3-ethyl-5-(2-ethylbutyl)-
Cross References
Trusted external identifiers retained for this final record.
Cas
55282-12-7
Herb
HBIN008524
Npass
NPC278460
Tcmsp
MOL008750
Sym Map
SMIT09982
Pub Chem
292285
Tcmbank
TCMBANKIN032612
Etcm Ingredient
3-ethyl-5-(2-ethylbutyl)octadecane
Itcmdb Generated
ITX-INGREDIENT-A7A9AED7EE5B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C26H54/c1-6-11-12-13-14-15-16-17-18-19-20-21-26(22-24(7-2)8-3)23-25(9-4)10-5/h24-26H,6-23H2,1-5H3
Mol Wt
366.7180000000002
Cas Id
55282-12-7
Smiles
CCCCCCCCCCCCCC(CC(CC)CC)CC(CC)CC
Mol Log P
9.956299999999997
Version
v1,v2
In Ch Ikey
MFLJAIATZVGFPM-UHFFFAOYSA-N
Ob Score
12.03261412.0326144212.033
Suppress
0
Num Hdonors
0
Drug Likeness
0.188
Num Hacceptors
0
Isomeric Smiles
CCCCCCCCCCCCCC(CC(CC)CC)CC(CC)CC
Molecule Weight
366.8
Canonical Smiles
CCCCCCCCCCCCCC(CC(CC)CC)CC(CC)CC
Herb Alias Names
Octadecane, 3-ethyl-5-(2-ethylbutyl)-55282-12-73-Ethyl-5-(2'-ethylbutyl)octadecaneDTXSID50303356NSC157984DTXCID80254488CHEBI:192074NSC-1579843-Ethyl-5-(2-ethylbutyl)octadecane #
Molecular Weight
366.420
Molecular Weight
366.71
Molecular Formula
C26H54
Molecular Formula
C26H54
Molecular Formula
C26H54
Num Rotatable Bonds
20
Fda Maximum Daily Dose (Fdamdd)
0.016
Quantitative Estimate Of Drug Likeness（Qed）
0.188