(3,7-dimethyl-1-oxooct-6-en-3-yl) acetate

C12H20O3 — CID 121007991

IUPAC(3,7-dimethyl-1-oxooct-6-en-3-yl) acetate
SMILESCC(=O)OC(C)(CC=O)CCC=C(C)C
InChIInChI=1S/C12H20O3/c1-10(2)6-5-7-12(4,8-9-13)15-11(3)14/h6,9H,5,7-8H2,1-4H3
InChIKeyOACDDOOVYJQPGP-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.64
Rot. Bonds6

About (3,7-dimethyl-1-oxooct-6-en-3-yl) acetate

(3,7-dimethyl-1-oxooct-6-en-3-yl) acetate (PubChem CID 121007991) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (3,7-dimethyl-1-oxooct-6-en-3-yl) acetate.

Molecular Properties

Compound Name(3,7-dimethyl-1-oxooct-6-en-3-yl) acetate
PubChem CID121007991
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(3,7-dimethyl-1-oxooct-6-en-3-yl) acetate
SMILESCC(=O)OC(C)(CC=O)CCC=C(C)C
InChIInChI=1S/C12H20O3/c1-10(2)6-5-7-12(4,8-9-13)15-11(3)14/h6,9H,5,7-8H2,1-4H3
InChIKeyOACDDOOVYJQPGP-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
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'}

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Frequently Asked Questions

What is the IUPAC name of (3,7-dimethyl-1-oxooct-6-en-3-yl) acetate?
The IUPAC name of (3,7-dimethyl-1-oxooct-6-en-3-yl) acetate (CID 121007991) is (3,7-dimethyl-1-oxooct-6-en-3-yl) acetate.
What is the SMILES notation for (3,7-dimethyl-1-oxooct-6-en-3-yl) acetate?
The canonical SMILES for (3,7-dimethyl-1-oxooct-6-en-3-yl) acetate is CC(=O)OC(C)(CC=O)CCC=C(C)C.
What is the InChIKey of (3,7-dimethyl-1-oxooct-6-en-3-yl) acetate?
The InChIKey is OACDDOOVYJQPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-10(2)6-5-7-12(4,8-9-13)15-11(3)14/h6,9H,5,7-8H2,1-4H3.
What are the key properties of (3,7-dimethyl-1-oxooct-6-en-3-yl) acetate?
(3,7-dimethyl-1-oxooct-6-en-3-yl) acetate has a molecular weight of 212.29 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7-dimethyl-1-oxooct-6-en-3-yl) acetate is sourced from PubChem (CID 121007991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).