[(E)-3,7-dimethyl-8-oxooct-6-enyl] acetate

C12H20O3 — CID 11264314

IUPAC[(E)-3,7-dimethyl-8-oxooct-6-enyl] acetate
SMILESCC(=O)OCCC(C)CC/C=C(\C)C=O
InChIInChI=1S/C12H20O3/c1-10(7-8-15-12(3)14)5-4-6-11(2)9-13/h6,9-10H,4-5,7-8H2,1-3H3/b11-6+
InChIKeyHEUSWAZSUJSVCG-IZZDOVSWSA-N
MW212.29 g/mol
LogP2.50
Rot. Bonds7

About [(E)-3,7-dimethyl-8-oxooct-6-enyl] acetate

[(E)-3,7-dimethyl-8-oxooct-6-enyl] acetate (PubChem CID 11264314) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [(E)-3,7-dimethyl-8-oxooct-6-enyl] acetate.

Molecular Properties

Compound Name[(E)-3,7-dimethyl-8-oxooct-6-enyl] acetate
PubChem CID11264314
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[(E)-3,7-dimethyl-8-oxooct-6-enyl] acetate
SMILESCC(=O)OCCC(C)CC/C=C(\C)C=O
InChIInChI=1S/C12H20O3/c1-10(7-8-15-12(3)14)5-4-6-11(2)9-13/h6,9-10H,4-5,7-8H2,1-3H3/b11-6+
InChIKeyHEUSWAZSUJSVCG-IZZDOVSWSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3,7-dimethyl-8-oxooct-6-enyl] acetate?
The IUPAC name of [(E)-3,7-dimethyl-8-oxooct-6-enyl] acetate (CID 11264314) is [(E)-3,7-dimethyl-8-oxooct-6-enyl] acetate.
What is the SMILES notation for [(E)-3,7-dimethyl-8-oxooct-6-enyl] acetate?
The canonical SMILES for [(E)-3,7-dimethyl-8-oxooct-6-enyl] acetate is CC(=O)OCCC(C)CC/C=C(\C)C=O.
What is the InChIKey of [(E)-3,7-dimethyl-8-oxooct-6-enyl] acetate?
The InChIKey is HEUSWAZSUJSVCG-IZZDOVSWSA-N. The full InChI is InChI=1S/C12H20O3/c1-10(7-8-15-12(3)14)5-4-6-11(2)9-13/h6,9-10H,4-5,7-8H2,1-3H3/b11-6+.
What are the key properties of [(E)-3,7-dimethyl-8-oxooct-6-enyl] acetate?
[(E)-3,7-dimethyl-8-oxooct-6-enyl] acetate has a molecular weight of 212.29 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3,7-dimethyl-8-oxooct-6-enyl] acetate is sourced from PubChem (CID 11264314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).