Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5180
- Core Entity Id
- 8945
- Source Entity Count
- 1
- Preferred Name
- 3-(prop-2-enoyloxy)dodecane
- Name En
- Pubchem Id
- 543279
- Smiles Canonical
- CCCCCCCCCC(CC)OC(=O)C=C
- Molecular Formula
- C15H28O2
- Molecular Weight
- 240.3870
- Inchikey
- WEFMMDFFUIICKX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H28O2/c1-4-7-8-9-10-11-12-13-14(5-2)17-15(16)6-3/h6,14H,3-5,7-13H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCC(CC)OC(=O)C=C
- Cas Id
- Ob Score
- 19.3589
- Mol Logp
- 4.6349
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.2990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-(Prop-2-Enoyloxy)Dodecane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-(Prop-2-Enoyloxy)Dodecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-(prop-2-enoyloxy)dodecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-(prop-2-enoyloxy)dodecane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-(prop-2-enoyloxy)dodecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-(prop-2-enoyloxy)dodecane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Ethyldecyl acrylate #
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Ethyldecyl acrylate #
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6046850
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6046850
Role
alias
Source
itcmdb_public
Preferred
No
Name
WEFMMDFFUIICKX-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
WEFMMDFFUIICKX-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Ethyldecyl acrylate #SCHEMBL6046850WEFMMDFFUIICKX-UHFFFAOYSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009480
Tcmsp
MOL008331
Sym Map
SMIT09638
Pub Chem
543279
Tcmbank
TCMBANKIN032454
Etcm Ingredient
3-(prop-2-enoyloxy)dodecane
Itcmdb Generated
ITX-INGREDIENT-0607BDC3437B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H28O2/c1-4-7-8-9-10-11-12-13-14(5-2)17-15(16)6-3/h6,14H,3-5,7-13H2,1-2H3
Mol Wt
240.387
Smiles
CCCCCCCCCC(CC)OC(=O)C=C
Mol Log P
4.634900000000004
Version
v1,v2
In Ch Ikey
WEFMMDFFUIICKX-UHFFFAOYSA-N
Ob Score
19.3588698519.3588719.359
Suppress
0
Num Hdonors
0
Drug Likeness
0.299
Num Hacceptors
2
Isomeric Smiles
CCCCCCCCCC(CC)OC(=O)C=C
Molecule Weight
240.43
Canonical Smiles
CCCCCCCCCC(CC)OC(=O)C=C
Herb Alias Names
1-Ethyldecyl acrylate #SCHEMBL6046850WEFMMDFFUIICKX-UHFFFAOYSA-N
Molecular Weight
240.210
Molecular Weight
240.38 g/mol
Molecular Formula
C15H28O2
Molecular Formula
C15H28O2
Molecular Formula
C15H28O2
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.371
Quantitative Estimate Of Drug Likeness（Qed）
0.299