hept-4-en-2-yl acetate

C9H16O2 — CID 529501

IUPAChept-4-en-2-yl acetate
SMILESCCC=CCC(C)OC(C)=O
InChIInChI=1S/C9H16O2/c1-4-5-6-7-8(2)11-9(3)10/h5-6,8H,4,7H2,1-3H3
InChIKeyQJMRCUOWTUQXIQ-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.29
Rot. Bonds4

About hept-4-en-2-yl acetate

hept-4-en-2-yl acetate (PubChem CID 529501) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is hept-4-en-2-yl acetate.

Molecular Properties

Compound Namehept-4-en-2-yl acetate
PubChem CID529501
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Namehept-4-en-2-yl acetate
SMILESCCC=CCC(C)OC(C)=O
InChIInChI=1S/C9H16O2/c1-4-5-6-7-8(2)11-9(3)10/h5-6,8H,4,7H2,1-3H3
InChIKeyQJMRCUOWTUQXIQ-UHFFFAOYSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hept-4-en-2-yl acetate?
The IUPAC name of hept-4-en-2-yl acetate (CID 529501) is hept-4-en-2-yl acetate.
What is the SMILES notation for hept-4-en-2-yl acetate?
The canonical SMILES for hept-4-en-2-yl acetate is CCC=CCC(C)OC(C)=O.
What is the InChIKey of hept-4-en-2-yl acetate?
The InChIKey is QJMRCUOWTUQXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-5-6-7-8(2)11-9(3)10/h5-6,8H,4,7H2,1-3H3.
What are the key properties of hept-4-en-2-yl acetate?
hept-4-en-2-yl acetate has a molecular weight of 156.22 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hept-4-en-2-yl acetate is sourced from PubChem (CID 529501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).