[(2S)-hept-6-en-2-yl] acetate

C9H16O2 — CID 15856249

IUPAC[(2S)-hept-6-en-2-yl] acetate
SMILESC=CCCC[C@H](C)OC(C)=O
InChIInChI=1S/C9H16O2/c1-4-5-6-7-8(2)11-9(3)10/h4,8H,1,5-7H2,2-3H3/t8-/m0/s1
InChIKeyYSVUPNHQXJSBTC-QMMMGPOBSA-N
MW156.22 g/mol
LogP2.29
Rot. Bonds5

About [(2S)-hept-6-en-2-yl] acetate

[(2S)-hept-6-en-2-yl] acetate (PubChem CID 15856249) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is [(2S)-hept-6-en-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-hept-6-en-2-yl] acetate
PubChem CID15856249
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name[(2S)-hept-6-en-2-yl] acetate
SMILESC=CCCC[C@H](C)OC(C)=O
InChIInChI=1S/C9H16O2/c1-4-5-6-7-8(2)11-9(3)10/h4,8H,1,5-7H2,2-3H3/t8-/m0/s1
InChIKeyYSVUPNHQXJSBTC-QMMMGPOBSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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': '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 [(2S)-hept-6-en-2-yl] acetate?
The IUPAC name of [(2S)-hept-6-en-2-yl] acetate (CID 15856249) is [(2S)-hept-6-en-2-yl] acetate.
What is the SMILES notation for [(2S)-hept-6-en-2-yl] acetate?
The canonical SMILES for [(2S)-hept-6-en-2-yl] acetate is C=CCCC[C@H](C)OC(C)=O.
What is the InChIKey of [(2S)-hept-6-en-2-yl] acetate?
The InChIKey is YSVUPNHQXJSBTC-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-5-6-7-8(2)11-9(3)10/h4,8H,1,5-7H2,2-3H3/t8-/m0/s1.
What are the key properties of [(2S)-hept-6-en-2-yl] acetate?
[(2S)-hept-6-en-2-yl] acetate has a molecular weight of 156.22 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-hept-6-en-2-yl] acetate is sourced from PubChem (CID 15856249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).