[(3R)-3,7-dimethyl-1-oxooct-6-en-4-yl] acetate

C12H20O3 — CID 24862362

IUPAC[(3R)-3,7-dimethyl-1-oxooct-6-en-4-yl] acetate
SMILESCC(=O)OC(CC=C(C)C)[C@H](C)CC=O
InChIInChI=1S/C12H20O3/c1-9(2)5-6-12(15-11(4)14)10(3)7-8-13/h5,8,10,12H,6-7H2,1-4H3/t10-,12?/m1/s1
InChIKeyKXLQOONZECQDFG-RWANSRKNSA-N
MW212.29 g/mol
LogP2.50
Rot. Bonds6

About [(3R)-3,7-dimethyl-1-oxooct-6-en-4-yl] acetate

[(3R)-3,7-dimethyl-1-oxooct-6-en-4-yl] acetate (PubChem CID 24862362) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [(3R)-3,7-dimethyl-1-oxooct-6-en-4-yl] acetate.

Molecular Properties

Compound Name[(3R)-3,7-dimethyl-1-oxooct-6-en-4-yl] acetate
PubChem CID24862362
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[(3R)-3,7-dimethyl-1-oxooct-6-en-4-yl] acetate
SMILESCC(=O)OC(CC=C(C)C)[C@H](C)CC=O
InChIInChI=1S/C12H20O3/c1-9(2)5-6-12(15-11(4)14)10(3)7-8-13/h5,8,10,12H,6-7H2,1-4H3/t10-,12?/m1/s1
InChIKeyKXLQOONZECQDFG-RWANSRKNSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3R)-3,7-dimethyl-1-oxooct-6-en-4-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 [(3R)-3,7-dimethyl-1-oxooct-6-en-4-yl] acetate?
The IUPAC name of [(3R)-3,7-dimethyl-1-oxooct-6-en-4-yl] acetate (CID 24862362) is [(3R)-3,7-dimethyl-1-oxooct-6-en-4-yl] acetate.
What is the SMILES notation for [(3R)-3,7-dimethyl-1-oxooct-6-en-4-yl] acetate?
The canonical SMILES for [(3R)-3,7-dimethyl-1-oxooct-6-en-4-yl] acetate is CC(=O)OC(CC=C(C)C)[C@H](C)CC=O.
What is the InChIKey of [(3R)-3,7-dimethyl-1-oxooct-6-en-4-yl] acetate?
The InChIKey is KXLQOONZECQDFG-RWANSRKNSA-N. The full InChI is InChI=1S/C12H20O3/c1-9(2)5-6-12(15-11(4)14)10(3)7-8-13/h5,8,10,12H,6-7H2,1-4H3/t10-,12?/m1/s1.
What are the key properties of [(3R)-3,7-dimethyl-1-oxooct-6-en-4-yl] acetate?
[(3R)-3,7-dimethyl-1-oxooct-6-en-4-yl] acetate has a molecular weight of 212.29 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3,7-dimethyl-1-oxooct-6-en-4-yl] acetate is sourced from PubChem (CID 24862362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).