[(3S)-hept-6-en-3-yl] acetate

C9H16O2 — CID 10012140

IUPAC[(3S)-hept-6-en-3-yl] acetate
SMILESC=CCC[C@H](CC)OC(C)=O
InChIInChI=1S/C9H16O2/c1-4-6-7-9(5-2)11-8(3)10/h4,9H,1,5-7H2,2-3H3/t9-/m0/s1
InChIKeyWTJVPGSVKJMZMB-VIFPVBQESA-N
MW156.22 g/mol
LogP2.29
Rot. Bonds5

About [(3S)-hept-6-en-3-yl] acetate

[(3S)-hept-6-en-3-yl] acetate (PubChem CID 10012140) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is [(3S)-hept-6-en-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-hept-6-en-3-yl] acetate
PubChem CID10012140
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name[(3S)-hept-6-en-3-yl] acetate
SMILESC=CCC[C@H](CC)OC(C)=O
InChIInChI=1S/C9H16O2/c1-4-6-7-9(5-2)11-8(3)10/h4,9H,1,5-7H2,2-3H3/t9-/m0/s1
InChIKeyWTJVPGSVKJMZMB-VIFPVBQESA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-hept-6-en-3-yl] acetate?
The IUPAC name of [(3S)-hept-6-en-3-yl] acetate (CID 10012140) is [(3S)-hept-6-en-3-yl] acetate.
What is the SMILES notation for [(3S)-hept-6-en-3-yl] acetate?
The canonical SMILES for [(3S)-hept-6-en-3-yl] acetate is C=CCC[C@H](CC)OC(C)=O.
What is the InChIKey of [(3S)-hept-6-en-3-yl] acetate?
The InChIKey is WTJVPGSVKJMZMB-VIFPVBQESA-N. The full InChI is InChI=1S/C9H16O2/c1-4-6-7-9(5-2)11-8(3)10/h4,9H,1,5-7H2,2-3H3/t9-/m0/s1.
What are the key properties of [(3S)-hept-6-en-3-yl] acetate?
[(3S)-hept-6-en-3-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 [(3S)-hept-6-en-3-yl] acetate is sourced from PubChem (CID 10012140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).