(E)-5-hydroxy-3,4-dimethylhept-3-en-2-one

C9H16O2 — CID 87292225

IUPAC(E)-5-hydroxy-3,4-dimethylhept-3-en-2-one
SMILESCCC(O)/C(C)=C(\C)C(C)=O
InChIInChI=1S/C9H16O2/c1-5-9(11)7(3)6(2)8(4)10/h9,11H,5H2,1-4H3/b7-6+
InChIKeyRKVOYIBZONGFEW-VOTSOKGWSA-N
MW156.22 g/mol
LogP1.68
Rot. Bonds3

About (E)-5-hydroxy-3,4-dimethylhept-3-en-2-one

(E)-5-hydroxy-3,4-dimethylhept-3-en-2-one (PubChem CID 87292225) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (E)-5-hydroxy-3,4-dimethylhept-3-en-2-one.

Molecular Properties

Compound Name(E)-5-hydroxy-3,4-dimethylhept-3-en-2-one
PubChem CID87292225
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(E)-5-hydroxy-3,4-dimethylhept-3-en-2-one
SMILESCCC(O)/C(C)=C(\C)C(C)=O
InChIInChI=1S/C9H16O2/c1-5-9(11)7(3)6(2)8(4)10/h9,11H,5H2,1-4H3/b7-6+
InChIKeyRKVOYIBZONGFEW-VOTSOKGWSA-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'}

Analyze (E)-5-hydroxy-3,4-dimethylhept-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,6E)-1-Hydroxy-2,6,10-farnesatrien-9-one
CID 101648402
2,6,10-Dodecatrien-4-one, 12-hydroxy-2,6,10-trimethyl-, (E,E,E)-
CID 78385385
Duroquinol
CID 123772
2-(Hydroxymethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 11789808
(5E,9E)-11-hydroxy-6,10-dimethylundeca-5,9-dien-2-one
CID 10443111
5-Hydroxy-3,4-dimethyl-3-penten-2-one
CID 129803213
8-Hydroxy-geranyl-acetone
CID 129720686
4-Hydroxy-2,3,6-trimethyl-2,5-cyclohexadienone
CID 129832346
(Z)-6-hydroxy-4,5-dimethylhex-4-en-2-one
CID 135037709
(E)-3-hydroxy-5,9-dimethyldeca-4,8-dien-2-on (R,S)
CID 91751453
(Z)-3-hydroxy-5,9-dimethyldeca-4,8-dien-2-on (R,S)
CID 91751454
(4E)-3-hydroxy-5,9-dimethyldeca-4,8-dien-2-one
CID 11424135

Frequently Asked Questions

What is the IUPAC name of (E)-5-hydroxy-3,4-dimethylhept-3-en-2-one?
The IUPAC name of (E)-5-hydroxy-3,4-dimethylhept-3-en-2-one (CID 87292225) is (E)-5-hydroxy-3,4-dimethylhept-3-en-2-one.
What is the SMILES notation for (E)-5-hydroxy-3,4-dimethylhept-3-en-2-one?
The canonical SMILES for (E)-5-hydroxy-3,4-dimethylhept-3-en-2-one is CCC(O)/C(C)=C(\C)C(C)=O.
What is the InChIKey of (E)-5-hydroxy-3,4-dimethylhept-3-en-2-one?
The InChIKey is RKVOYIBZONGFEW-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-9(11)7(3)6(2)8(4)10/h9,11H,5H2,1-4H3/b7-6+.
What are the key properties of (E)-5-hydroxy-3,4-dimethylhept-3-en-2-one?
(E)-5-hydroxy-3,4-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 (E)-5-hydroxy-3,4-dimethylhept-3-en-2-one is sourced from PubChem (CID 87292225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).