butyl (E)-12-acetyloxyheptadec-9-enoate

C23H42O4 — CID 11625141

IUPACbutyl (E)-12-acetyloxyheptadec-9-enoate
SMILESCCCCCC(C/C=C/CCCCCCCC(=O)OCCCC)OC(C)=O
InChIInChI=1S/C23H42O4/c1-4-6-14-17-22(27-21(3)24)18-15-12-10-8-9-11-13-16-19-23(25)26-20-7-5-2/h12,15,22H,4-11,13-14,16-20H2,1-3H3/b15-12+
InChIKeyOOCNYADABUJFKL-NTCAYCPXSA-N
MW382.59 g/mol
LogP6.52
Rot. Bonds18

About butyl (E)-12-acetyloxyheptadec-9-enoate

butyl (E)-12-acetyloxyheptadec-9-enoate (PubChem CID 11625141) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is butyl (E)-12-acetyloxyheptadec-9-enoate.

Molecular Properties

Compound Namebutyl (E)-12-acetyloxyheptadec-9-enoate
PubChem CID11625141
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Namebutyl (E)-12-acetyloxyheptadec-9-enoate
SMILESCCCCCC(C/C=C/CCCCCCCC(=O)OCCCC)OC(C)=O
InChIInChI=1S/C23H42O4/c1-4-6-14-17-22(27-21(3)24)18-15-12-10-8-9-11-13-16-19-23(25)26-20-7-5-2/h12,15,22H,4-11,13-14,16-20H2,1-3H3/b15-12+
InChIKeyOOCNYADABUJFKL-NTCAYCPXSA-N
XLogP6.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(12-octadecanoyloxyoctadec-9-enoxy)-4-oxobutanoic acid
CID 171571895
bis[(Z)-non-2-enyl] 10-acetyloxynonadecanedioate
CID 171792484
[1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate
CID 101104447
3-(10-acetyloxyhexadecanoyloxy)propyl 14-acetyloxyicosanoate
CID 166582210
3-(9-acetyloxyoctadecanoyloxy)propyl 8-acetyloxyoctadecanoate
CID 166581991
9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate
CID 166582077
[(Z)-3-acetyloxydodec-5-enyl] acetate
CID 134338925
18-hydroxyoctadec-9-en-7-yl acetate
CID 154089470
[(Z)-18-hydroxyoctadec-9-en-7-yl] acetate
CID 102090399
butyl (Z)-docos-13-enoate
CID 6436513
butyl tetradec-6-enoate
CID 123290881
octadecanoyl (Z,12R)-12-octadecanoyloxyoctadec-9-enoate
CID 174335049

Frequently Asked Questions

What is the IUPAC name of butyl (E)-12-acetyloxyheptadec-9-enoate?
The IUPAC name of butyl (E)-12-acetyloxyheptadec-9-enoate (CID 11625141) is butyl (E)-12-acetyloxyheptadec-9-enoate.
What is the SMILES notation for butyl (E)-12-acetyloxyheptadec-9-enoate?
The canonical SMILES for butyl (E)-12-acetyloxyheptadec-9-enoate is CCCCCC(C/C=C/CCCCCCCC(=O)OCCCC)OC(C)=O.
What is the InChIKey of butyl (E)-12-acetyloxyheptadec-9-enoate?
The InChIKey is OOCNYADABUJFKL-NTCAYCPXSA-N. The full InChI is InChI=1S/C23H42O4/c1-4-6-14-17-22(27-21(3)24)18-15-12-10-8-9-11-13-16-19-23(25)26-20-7-5-2/h12,15,22H,4-11,13-14,16-20H2,1-3H3/b15-12+.
What are the key properties of butyl (E)-12-acetyloxyheptadec-9-enoate?
butyl (E)-12-acetyloxyheptadec-9-enoate has a molecular weight of 382.59 g/mol, XLogP of 6.52, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-12-acetyloxyheptadec-9-enoate is sourced from PubChem (CID 11625141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).