4-hydroxy-3-methylhex-5-en-2-one

C7H12O2 — CID 18338976

IUPAC4-hydroxy-3-methylhex-5-en-2-one
SMILESC=CC(O)C(C)C(C)=O
InChIInChI=1S/C7H12O2/c1-4-7(9)5(2)6(3)8/h4-5,7,9H,1H2,2-3H3
InChIKeyMRKMDRDGCMMFOY-UHFFFAOYSA-N
MW128.17 g/mol
LogP0.76
Rot. Bonds3

About 4-hydroxy-3-methylhex-5-en-2-one

4-hydroxy-3-methylhex-5-en-2-one (PubChem CID 18338976) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 4-hydroxy-3-methylhex-5-en-2-one.

Molecular Properties

Compound Name4-hydroxy-3-methylhex-5-en-2-one
PubChem CID18338976
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name4-hydroxy-3-methylhex-5-en-2-one
SMILESC=CC(O)C(C)C(C)=O
InChIInChI=1S/C7H12O2/c1-4-7(9)5(2)6(3)8/h4-5,7,9H,1H2,2-3H3
InChIKeyMRKMDRDGCMMFOY-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 3-hydroxy-2-methylpent-4-enoate
CID 15936058
1,1-dihydroxypropan-2-one;prop-2-enoic acid
CID 159954546
(4S)-hexa-1,5-diene-3,4-diol
CID 15562511
azane;4-methylpent-1-en-3-ol
CID 175575018
3-propan-2-ylpent-4-en-2-one
CID 87502866
ethyl (2R,3R)-3-hydroxy-2-methylpent-4-enoate;propan-2-yl (2R,3R)-3-hydroxy-2-methylpent-4-enoate
CID 158770655
3,4,5-trimethylhex-5-en-2-one
CID 123545933
4-methylhex-1-en-3-ol;tris(2-methylprop-2-enoic acid)
CID 174398632
propan-2-yl (2R,3R)-2-amino-3-hydroxypent-4-enoate
CID 11644004
(3R,4S)-4-hydroxy-3-methylheptan-2-one
CID 13172578
(3S,5R)-3,5-dimethylhept-6-en-2-one
CID 131859012
3,4-dimethylpentan-2-one;sulfane
CID 158809949

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methylhex-5-en-2-one?
The IUPAC name of 4-hydroxy-3-methylhex-5-en-2-one (CID 18338976) is 4-hydroxy-3-methylhex-5-en-2-one.
What is the SMILES notation for 4-hydroxy-3-methylhex-5-en-2-one?
The canonical SMILES for 4-hydroxy-3-methylhex-5-en-2-one is C=CC(O)C(C)C(C)=O.
What is the InChIKey of 4-hydroxy-3-methylhex-5-en-2-one?
The InChIKey is MRKMDRDGCMMFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-4-7(9)5(2)6(3)8/h4-5,7,9H,1H2,2-3H3.
What are the key properties of 4-hydroxy-3-methylhex-5-en-2-one?
4-hydroxy-3-methylhex-5-en-2-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 4-hydroxy-3-methylhex-5-en-2-one is sourced from PubChem (CID 18338976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).