hexadec-1-enyl acetate

C18H34O2 — CID 613642

IUPAChexadec-1-enyl acetate
SMILESCCCCCCCCCCCCCCC=COC(C)=O
InChIInChI=1S/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h16-17H,3-15H2,1-2H3
InChIKeyCEMVQLPAAAYDAK-UHFFFAOYSA-N
MW282.47 g/mol
LogP6.15
Rot. Bonds14

About hexadec-1-enyl acetate

hexadec-1-enyl acetate (PubChem CID 613642) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is hexadec-1-enyl acetate.

Molecular Properties

Compound Namehexadec-1-enyl acetate
PubChem CID613642
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Namehexadec-1-enyl acetate
SMILESCCCCCCCCCCCCCCC=COC(C)=O
InChIInChI=1S/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h16-17H,3-15H2,1-2H3
InChIKeyCEMVQLPAAAYDAK-UHFFFAOYSA-N
XLogP6.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexadec-1-enyl acetate?
The IUPAC name of hexadec-1-enyl acetate (CID 613642) is hexadec-1-enyl acetate.
What is the SMILES notation for hexadec-1-enyl acetate?
The canonical SMILES for hexadec-1-enyl acetate is CCCCCCCCCCCCCCC=COC(C)=O.
What is the InChIKey of hexadec-1-enyl acetate?
The InChIKey is CEMVQLPAAAYDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h16-17H,3-15H2,1-2H3.
What are the key properties of hexadec-1-enyl acetate?
hexadec-1-enyl acetate has a molecular weight of 282.47 g/mol, XLogP of 6.15, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadec-1-enyl acetate is sourced from PubChem (CID 613642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).