[(E)-hept-2-en-2-yl] acetate

C9H16O2 — CID 13030315

IUPAC[(E)-hept-2-en-2-yl] acetate
SMILESCCCC/C=C(\C)OC(C)=O
InChIInChI=1S/C9H16O2/c1-4-5-6-7-8(2)11-9(3)10/h7H,4-6H2,1-3H3/b8-7+
InChIKeyPNTSEBIWAZKUIW-BQYQJAHWSA-N
MW156.22 g/mol
LogP2.64
Rot. Bonds4

About [(E)-hept-2-en-2-yl] acetate

[(E)-hept-2-en-2-yl] acetate (PubChem CID 13030315) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is [(E)-hept-2-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-hept-2-en-2-yl] acetate
PubChem CID13030315
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name[(E)-hept-2-en-2-yl] acetate
SMILESCCCC/C=C(\C)OC(C)=O
InChIInChI=1S/C9H16O2/c1-4-5-6-7-8(2)11-9(3)10/h7H,4-6H2,1-3H3/b8-7+
InChIKeyPNTSEBIWAZKUIW-BQYQJAHWSA-N
XLogP2.64
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 ≤ 52.64
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 [(E)-hept-2-en-2-yl] acetate?
The IUPAC name of [(E)-hept-2-en-2-yl] acetate (CID 13030315) is [(E)-hept-2-en-2-yl] acetate.
What is the SMILES notation for [(E)-hept-2-en-2-yl] acetate?
The canonical SMILES for [(E)-hept-2-en-2-yl] acetate is CCCC/C=C(\C)OC(C)=O.
What is the InChIKey of [(E)-hept-2-en-2-yl] acetate?
The InChIKey is PNTSEBIWAZKUIW-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-5-6-7-8(2)11-9(3)10/h7H,4-6H2,1-3H3/b8-7+.
What are the key properties of [(E)-hept-2-en-2-yl] acetate?
[(E)-hept-2-en-2-yl] acetate has a molecular weight of 156.22 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hept-2-en-2-yl] acetate is sourced from PubChem (CID 13030315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).