6-hydroxy-4,6-dimethylhept-3-en-2-one

C9H16O2 — CID 54139799

IUPAC6-hydroxy-4,6-dimethylhept-3-en-2-one
SMILESCC(=O)C=C(C)CC(C)(C)O
InChIInChI=1S/C9H16O2/c1-7(5-8(2)10)6-9(3,4)11/h5,11H,6H2,1-4H3
InChIKeyOAHJSCYHJQJALB-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.68
Rot. Bonds3

About 6-hydroxy-4,6-dimethylhept-3-en-2-one

6-hydroxy-4,6-dimethylhept-3-en-2-one (PubChem CID 54139799) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 6-hydroxy-4,6-dimethylhept-3-en-2-one.

Molecular Properties

Compound Name6-hydroxy-4,6-dimethylhept-3-en-2-one
PubChem CID54139799
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name6-hydroxy-4,6-dimethylhept-3-en-2-one
SMILESCC(=O)C=C(C)CC(C)(C)O
InChIInChI=1S/C9H16O2/c1-7(5-8(2)10)6-9(3,4)11/h5,11H,6H2,1-4H3
InChIKeyOAHJSCYHJQJALB-UHFFFAOYSA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4,6-dimethylhept-3-en-2-one?
The IUPAC name of 6-hydroxy-4,6-dimethylhept-3-en-2-one (CID 54139799) is 6-hydroxy-4,6-dimethylhept-3-en-2-one.
What is the SMILES notation for 6-hydroxy-4,6-dimethylhept-3-en-2-one?
The canonical SMILES for 6-hydroxy-4,6-dimethylhept-3-en-2-one is CC(=O)C=C(C)CC(C)(C)O.
What is the InChIKey of 6-hydroxy-4,6-dimethylhept-3-en-2-one?
The InChIKey is OAHJSCYHJQJALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-7(5-8(2)10)6-9(3,4)11/h5,11H,6H2,1-4H3.
What are the key properties of 6-hydroxy-4,6-dimethylhept-3-en-2-one?
6-hydroxy-4,6-dimethylhept-3-en-2-one has a molecular weight of 156.22 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4,6-dimethylhept-3-en-2-one is sourced from PubChem (CID 54139799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).