4,4-diethyl-5-methylhept-6-en-3-one

C12H22O — CID 71349087

IUPAC4,4-diethyl-5-methylhept-6-en-3-one
SMILESC=CC(C)C(CC)(CC)C(=O)CC
InChIInChI=1S/C12H22O/c1-6-10(5)12(8-3,9-4)11(13)7-2/h6,10H,1,7-9H2,2-5H3
InChIKeyLGTKCCZKDKXLSP-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.59
Rot. Bonds6

About 4,4-diethyl-5-methylhept-6-en-3-one

4,4-diethyl-5-methylhept-6-en-3-one (PubChem CID 71349087) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 4,4-diethyl-5-methylhept-6-en-3-one.

Molecular Properties

Compound Name4,4-diethyl-5-methylhept-6-en-3-one
PubChem CID71349087
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name4,4-diethyl-5-methylhept-6-en-3-one
SMILESC=CC(C)C(CC)(CC)C(=O)CC
InChIInChI=1S/C12H22O/c1-6-10(5)12(8-3,9-4)11(13)7-2/h6,10H,1,7-9H2,2-5H3
InChIKeyLGTKCCZKDKXLSP-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-diethyl-5-methylhept-6-en-3-one?
The IUPAC name of 4,4-diethyl-5-methylhept-6-en-3-one (CID 71349087) is 4,4-diethyl-5-methylhept-6-en-3-one.
What is the SMILES notation for 4,4-diethyl-5-methylhept-6-en-3-one?
The canonical SMILES for 4,4-diethyl-5-methylhept-6-en-3-one is C=CC(C)C(CC)(CC)C(=O)CC.
What is the InChIKey of 4,4-diethyl-5-methylhept-6-en-3-one?
The InChIKey is LGTKCCZKDKXLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-6-10(5)12(8-3,9-4)11(13)7-2/h6,10H,1,7-9H2,2-5H3.
What are the key properties of 4,4-diethyl-5-methylhept-6-en-3-one?
4,4-diethyl-5-methylhept-6-en-3-one has a molecular weight of 182.31 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethyl-5-methylhept-6-en-3-one is sourced from PubChem (CID 71349087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).