[(3S)-hept-6-en-1-yn-3-yl] acetate

C9H12O2 — CID 135042453

IUPAC[(3S)-hept-6-en-1-yn-3-yl] acetate
SMILESC#C[C@H](CCC=C)OC(C)=O
InChIInChI=1S/C9H12O2/c1-4-6-7-9(5-2)11-8(3)10/h2,4,9H,1,6-7H2,3H3/t9-/m1/s1
InChIKeyYECVHFDRKXALPW-SECBINFHSA-N
MW152.19 g/mol
LogP1.52
Rot. Bonds4

About [(3S)-hept-6-en-1-yn-3-yl] acetate

[(3S)-hept-6-en-1-yn-3-yl] acetate (PubChem CID 135042453) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is [(3S)-hept-6-en-1-yn-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-hept-6-en-1-yn-3-yl] acetate
PubChem CID135042453
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name[(3S)-hept-6-en-1-yn-3-yl] acetate
SMILESC#C[C@H](CCC=C)OC(C)=O
InChIInChI=1S/C9H12O2/c1-4-6-7-9(5-2)11-8(3)10/h2,4,9H,1,6-7H2,3H3/t9-/m1/s1
InChIKeyYECVHFDRKXALPW-SECBINFHSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3S)-hept-6-en-1-yn-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S)-hept-6-en-1-yn-3-yl] acetate?
The IUPAC name of [(3S)-hept-6-en-1-yn-3-yl] acetate (CID 135042453) is [(3S)-hept-6-en-1-yn-3-yl] acetate.
What is the SMILES notation for [(3S)-hept-6-en-1-yn-3-yl] acetate?
The canonical SMILES for [(3S)-hept-6-en-1-yn-3-yl] acetate is C#C[C@H](CCC=C)OC(C)=O.
What is the InChIKey of [(3S)-hept-6-en-1-yn-3-yl] acetate?
The InChIKey is YECVHFDRKXALPW-SECBINFHSA-N. The full InChI is InChI=1S/C9H12O2/c1-4-6-7-9(5-2)11-8(3)10/h2,4,9H,1,6-7H2,3H3/t9-/m1/s1.
What are the key properties of [(3S)-hept-6-en-1-yn-3-yl] acetate?
[(3S)-hept-6-en-1-yn-3-yl] acetate has a molecular weight of 152.19 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-hept-6-en-1-yn-3-yl] acetate is sourced from PubChem (CID 135042453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).