[(6R)-6-hydroxyhept-1-en-3-yl] acetate

C9H16O3 — CID 139261289

IUPAC[(6R)-6-hydroxyhept-1-en-3-yl] acetate
SMILESC=CC(CC[C@@H](C)O)OC(C)=O
InChIInChI=1S/C9H16O3/c1-4-9(12-8(3)11)6-5-7(2)10/h4,7,9-10H,1,5-6H2,2-3H3/t7-,9?/m1/s1
InChIKeyKVRJHGQKTPKKAA-YOXFSPIKSA-N
MW172.22 g/mol
LogP1.27
Rot. Bonds5

About [(6R)-6-hydroxyhept-1-en-3-yl] acetate

[(6R)-6-hydroxyhept-1-en-3-yl] acetate (PubChem CID 139261289) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is [(6R)-6-hydroxyhept-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(6R)-6-hydroxyhept-1-en-3-yl] acetate
PubChem CID139261289
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name[(6R)-6-hydroxyhept-1-en-3-yl] acetate
SMILESC=CC(CC[C@@H](C)O)OC(C)=O
InChIInChI=1S/C9H16O3/c1-4-9(12-8(3)11)6-5-7(2)10/h4,7,9-10H,1,5-6H2,2-3H3/t7-,9?/m1/s1
InChIKeyKVRJHGQKTPKKAA-YOXFSPIKSA-N
XLogP1.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(6R)-6-hydroxyhept-1-en-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 [(6R)-6-hydroxyhept-1-en-3-yl] acetate?
The IUPAC name of [(6R)-6-hydroxyhept-1-en-3-yl] acetate (CID 139261289) is [(6R)-6-hydroxyhept-1-en-3-yl] acetate.
What is the SMILES notation for [(6R)-6-hydroxyhept-1-en-3-yl] acetate?
The canonical SMILES for [(6R)-6-hydroxyhept-1-en-3-yl] acetate is C=CC(CC[C@@H](C)O)OC(C)=O.
What is the InChIKey of [(6R)-6-hydroxyhept-1-en-3-yl] acetate?
The InChIKey is KVRJHGQKTPKKAA-YOXFSPIKSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-9(12-8(3)11)6-5-7(2)10/h4,7,9-10H,1,5-6H2,2-3H3/t7-,9?/m1/s1.
What are the key properties of [(6R)-6-hydroxyhept-1-en-3-yl] acetate?
[(6R)-6-hydroxyhept-1-en-3-yl] acetate has a molecular weight of 172.22 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-6-hydroxyhept-1-en-3-yl] acetate is sourced from PubChem (CID 139261289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).