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

C12H20O3 — CID 72775373

IUPAC(3,7-dimethyl-8-oxooct-6-enyl) acetate
SMILESCC(=O)OCCC(C)CCC=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
InChIKeyHEUSWAZSUJSVCG-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.50
Rot. Bonds7

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

(3,7-dimethyl-8-oxooct-6-enyl) acetate (PubChem CID 72775373) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (3,7-dimethyl-8-oxooct-6-enyl) acetate.

Molecular Properties

Compound Name(3,7-dimethyl-8-oxooct-6-enyl) acetate
PubChem CID72775373
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(3,7-dimethyl-8-oxooct-6-enyl) acetate
SMILESCC(=O)OCCC(C)CCC=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
InChIKeyHEUSWAZSUJSVCG-UHFFFAOYSA-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 (3,7-dimethyl-8-oxooct-6-enyl) acetate?
The IUPAC name of (3,7-dimethyl-8-oxooct-6-enyl) acetate (CID 72775373) is (3,7-dimethyl-8-oxooct-6-enyl) acetate.
What is the SMILES notation for (3,7-dimethyl-8-oxooct-6-enyl) acetate?
The canonical SMILES for (3,7-dimethyl-8-oxooct-6-enyl) acetate is CC(=O)OCCC(C)CCC=C(C)C=O.
What is the InChIKey of (3,7-dimethyl-8-oxooct-6-enyl) acetate?
The InChIKey is HEUSWAZSUJSVCG-UHFFFAOYSA-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.
What are the key properties of (3,7-dimethyl-8-oxooct-6-enyl) acetate?
(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 (3,7-dimethyl-8-oxooct-6-enyl) acetate is sourced from PubChem (CID 72775373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).