5-hydroxy-4-methylhex-1-en-3-one

C7H12O2 — CID 174399075

IUPAC5-hydroxy-4-methylhex-1-en-3-one
SMILESC=CC(=O)C(C)C(C)O
InChIInChI=1S/C7H12O2/c1-4-7(9)5(2)6(3)8/h4-6,8H,1H2,2-3H3
InChIKeyVWJNKHPPORUULI-UHFFFAOYSA-N
MW128.17 g/mol
LogP0.76
Rot. Bonds3

About 5-hydroxy-4-methylhex-1-en-3-one

5-hydroxy-4-methylhex-1-en-3-one (PubChem CID 174399075) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 5-hydroxy-4-methylhex-1-en-3-one.

Molecular Properties

Compound Name5-hydroxy-4-methylhex-1-en-3-one
PubChem CID174399075
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name5-hydroxy-4-methylhex-1-en-3-one
SMILESC=CC(=O)C(C)C(C)O
InChIInChI=1S/C7H12O2/c1-4-7(9)5(2)6(3)8/h4-6,8H,1H2,2-3H3
InChIKeyVWJNKHPPORUULI-UHFFFAOYSA-N
XLogP0.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.76
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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Related Compounds

(2R)-2,3-dimethylbutanoic acid;(4R)-4,5-dimethylhex-1-en-3-one
CID 158678259
4,5-dihydroxyocta-1,7-diene-3,6-dione
CID 88509439
2-methyl-3-oxopent-4-enal
CID 123435726
4,7-dihydroxyoct-1-en-3-one
CID 174876046
4-methylhex-1-en-3-one
CID 15724302
N-[(1S)-1-hydroxyethyl]prop-2-enamide
CID 59985905
tris(propan-2-ol);prop-2-enoic acid;titanium
CID 19993431
trimethyl(3-oxopent-4-en-2-yl)azanium chloride
CID 19359069
CID 172688738
CID 172688738
1,1-dihydroxypropan-2-one;prop-2-enoic acid
CID 159954546
(1-hydroxy-2-methylpropyl) prop-2-enoate
CID 23103213
4-methylhept-1-ene-3,5-dione
CID 12712038

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-methylhex-1-en-3-one?
The IUPAC name of 5-hydroxy-4-methylhex-1-en-3-one (CID 174399075) is 5-hydroxy-4-methylhex-1-en-3-one.
What is the SMILES notation for 5-hydroxy-4-methylhex-1-en-3-one?
The canonical SMILES for 5-hydroxy-4-methylhex-1-en-3-one is C=CC(=O)C(C)C(C)O.
What is the InChIKey of 5-hydroxy-4-methylhex-1-en-3-one?
The InChIKey is VWJNKHPPORUULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-4-7(9)5(2)6(3)8/h4-6,8H,1H2,2-3H3.
What are the key properties of 5-hydroxy-4-methylhex-1-en-3-one?
5-hydroxy-4-methylhex-1-en-3-one has a molecular weight of 128.17 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-methylhex-1-en-3-one is sourced from PubChem (CID 174399075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).