tetradec-13-enyl acetate

C16H30O2 — CID 521718

IUPACtetradec-13-enyl acetate
SMILESC=CCCCCCCCCCCCCOC(C)=O
InChIInChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3H,1,4-15H2,2H3
InChIKeyDZXBZPMJYIXTTI-UHFFFAOYSA-N
MW254.41 g/mol
LogP5.03
Rot. Bonds13

About tetradec-13-enyl acetate

tetradec-13-enyl acetate (PubChem CID 521718) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is tetradec-13-enyl acetate.

Molecular Properties

Compound Nametetradec-13-enyl acetate
PubChem CID521718
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Nametetradec-13-enyl acetate
SMILESC=CCCCCCCCCCCCCOC(C)=O
InChIInChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3H,1,4-15H2,2H3
InChIKeyDZXBZPMJYIXTTI-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
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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Frequently Asked Questions

What is the IUPAC name of tetradec-13-enyl acetate?
The IUPAC name of tetradec-13-enyl acetate (CID 521718) is tetradec-13-enyl acetate.
What is the SMILES notation for tetradec-13-enyl acetate?
The canonical SMILES for tetradec-13-enyl acetate is C=CCCCCCCCCCCCCOC(C)=O.
What is the InChIKey of tetradec-13-enyl acetate?
The InChIKey is DZXBZPMJYIXTTI-UHFFFAOYSA-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/h3H,1,4-15H2,2H3.
What are the key properties of tetradec-13-enyl acetate?
tetradec-13-enyl acetate has a molecular weight of 254.41 g/mol, XLogP of 5.03, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetradec-13-enyl acetate is sourced from PubChem (CID 521718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).