[(E)-tetradec-12-enyl] acetate

C16H30O2 — CID 5365773

IUPAC[(E)-tetradec-12-enyl] acetate
SMILESC/C=C/CCCCCCCCCCCOC(C)=O
InChIInChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4H,5-15H2,1-2H3/b4-3+
InChIKeyCRJBZFQLVNBSHX-ONEGZZNKSA-N
MW254.41 g/mol
LogP5.03
Rot. Bonds12

About [(E)-tetradec-12-enyl] acetate

[(E)-tetradec-12-enyl] acetate (PubChem CID 5365773) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is [(E)-tetradec-12-enyl] acetate.

Molecular Properties

Compound Name[(E)-tetradec-12-enyl] acetate
PubChem CID5365773
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name[(E)-tetradec-12-enyl] acetate
SMILESC/C=C/CCCCCCCCCCCOC(C)=O
InChIInChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4H,5-15H2,1-2H3/b4-3+
InChIKeyCRJBZFQLVNBSHX-ONEGZZNKSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.41
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

tridec-11-enyl acetate
CID 537063
dec-8-enyl acetate
CID 73186998
[(10Z,14Z)-hexadeca-10,14-dienyl] acetate
CID 102055670
[(E)-18-acetyloxyoctadec-9-enyl] acetate
CID 11783567
20-acetyloxyicos-11-enyl acetate
CID 537116
[(4E,12E)-16-acetyloxyhexadeca-4,12-dienyl] acetate
CID 23331437
16-acetyloxyhexadeca-4,12-dienyl acetate
CID 54570942
[(E)-8-iodooct-7-enyl] acetate
CID 14157625
pent-3-enyl acetate
CID 54089070
[(Z)-octadec-13-enyl] acetate
CID 5363293
[(Z)-tridec-10-enyl] acetate
CID 13086957
octadec-8-enyl acetate
CID 538134

Frequently Asked Questions

What is the IUPAC name of [(E)-tetradec-12-enyl] acetate?
The IUPAC name of [(E)-tetradec-12-enyl] acetate (CID 5365773) is [(E)-tetradec-12-enyl] acetate.
What is the SMILES notation for [(E)-tetradec-12-enyl] acetate?
The canonical SMILES for [(E)-tetradec-12-enyl] acetate is C/C=C/CCCCCCCCCCCOC(C)=O.
What is the InChIKey of [(E)-tetradec-12-enyl] acetate?
The InChIKey is CRJBZFQLVNBSHX-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4H,5-15H2,1-2H3/b4-3+.
What are the key properties of [(E)-tetradec-12-enyl] acetate?
[(E)-tetradec-12-enyl] acetate has a molecular weight of 254.41 g/mol, XLogP of 5.03, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-tetradec-12-enyl] acetate is sourced from PubChem (CID 5365773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).