3-oxoheptadec-1-en-4-yl acetate

C19H34O3 — CID 87790155

IUPAC3-oxoheptadec-1-en-4-yl acetate
SMILESC=CC(=O)C(CCCCCCCCCCCCC)OC(C)=O
InChIInChI=1S/C19H34O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-19(18(21)5-2)22-17(3)20/h5,19H,2,4,6-16H2,1,3H3
InChIKeyHNRKYTSFRZAMLK-UHFFFAOYSA-N
MW310.48 g/mol
LogP5.37
Rot. Bonds15

About 3-oxoheptadec-1-en-4-yl acetate

3-oxoheptadec-1-en-4-yl acetate (PubChem CID 87790155) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is 3-oxoheptadec-1-en-4-yl acetate.

Molecular Properties

Compound Name3-oxoheptadec-1-en-4-yl acetate
PubChem CID87790155
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name3-oxoheptadec-1-en-4-yl acetate
SMILESC=CC(=O)C(CCCCCCCCCCCCC)OC(C)=O
InChIInChI=1S/C19H34O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-19(18(21)5-2)22-17(3)20/h5,19H,2,4,6-16H2,1,3H3
InChIKeyHNRKYTSFRZAMLK-UHFFFAOYSA-N
XLogP5.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxoheptadec-1-en-4-yl acetate?
The IUPAC name of 3-oxoheptadec-1-en-4-yl acetate (CID 87790155) is 3-oxoheptadec-1-en-4-yl acetate.
What is the SMILES notation for 3-oxoheptadec-1-en-4-yl acetate?
The canonical SMILES for 3-oxoheptadec-1-en-4-yl acetate is C=CC(=O)C(CCCCCCCCCCCCC)OC(C)=O.
What is the InChIKey of 3-oxoheptadec-1-en-4-yl acetate?
The InChIKey is HNRKYTSFRZAMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-19(18(21)5-2)22-17(3)20/h5,19H,2,4,6-16H2,1,3H3.
What are the key properties of 3-oxoheptadec-1-en-4-yl acetate?
3-oxoheptadec-1-en-4-yl acetate has a molecular weight of 310.48 g/mol, XLogP of 5.37, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxoheptadec-1-en-4-yl acetate is sourced from PubChem (CID 87790155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).