pentadec-1-en-4-yl acetate

C17H32O2 — CID 118976727

IUPACpentadec-1-en-4-yl acetate
SMILESC=CCC(CCCCCCCCCCC)OC(C)=O
InChIInChI=1S/C17H32O2/c1-4-6-7-8-9-10-11-12-13-15-17(14-5-2)19-16(3)18/h5,17H,2,4,6-15H2,1,3H3
InChIKeyQCJONAXXBVHORH-UHFFFAOYSA-N
MW268.44 g/mol
LogP5.42
Rot. Bonds13

About pentadec-1-en-4-yl acetate

pentadec-1-en-4-yl acetate (PubChem CID 118976727) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is pentadec-1-en-4-yl acetate.

Molecular Properties

Compound Namepentadec-1-en-4-yl acetate
PubChem CID118976727
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Namepentadec-1-en-4-yl acetate
SMILESC=CCC(CCCCCCCCCCC)OC(C)=O
InChIInChI=1S/C17H32O2/c1-4-6-7-8-9-10-11-12-13-15-17(14-5-2)19-16(3)18/h5,17H,2,4,6-15H2,1,3H3
InChIKeyQCJONAXXBVHORH-UHFFFAOYSA-N
XLogP5.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.42
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 pentadec-1-en-4-yl acetate?
The IUPAC name of pentadec-1-en-4-yl acetate (CID 118976727) is pentadec-1-en-4-yl acetate.
What is the SMILES notation for pentadec-1-en-4-yl acetate?
The canonical SMILES for pentadec-1-en-4-yl acetate is C=CCC(CCCCCCCCCCC)OC(C)=O.
What is the InChIKey of pentadec-1-en-4-yl acetate?
The InChIKey is QCJONAXXBVHORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2/c1-4-6-7-8-9-10-11-12-13-15-17(14-5-2)19-16(3)18/h5,17H,2,4,6-15H2,1,3H3.
What are the key properties of pentadec-1-en-4-yl acetate?
pentadec-1-en-4-yl acetate has a molecular weight of 268.44 g/mol, XLogP of 5.42, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentadec-1-en-4-yl acetate is sourced from PubChem (CID 118976727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).