(3R,4S)-3-hydroxy-4-methylhex-5-en-2-one

C7H12O2 — CID 134993040

IUPAC(3R,4S)-3-hydroxy-4-methylhex-5-en-2-one
SMILESC=C[C@H](C)[C@@H](O)C(C)=O
InChIInChI=1S/C7H12O2/c1-4-5(2)7(9)6(3)8/h4-5,7,9H,1H2,2-3H3/t5-,7+/m0/s1
InChIKeyAQYAMDXZYQJGIN-CAHLUQPWSA-N
MW128.17 g/mol
LogP0.76
Rot. Bonds3

About (3R,4S)-3-hydroxy-4-methylhex-5-en-2-one

(3R,4S)-3-hydroxy-4-methylhex-5-en-2-one (PubChem CID 134993040) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (3R,4S)-3-hydroxy-4-methylhex-5-en-2-one.

Molecular Properties

Compound Name(3R,4S)-3-hydroxy-4-methylhex-5-en-2-one
PubChem CID134993040
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(3R,4S)-3-hydroxy-4-methylhex-5-en-2-one
SMILESC=C[C@H](C)[C@@H](O)C(C)=O
InChIInChI=1S/C7H12O2/c1-4-5(2)7(9)6(3)8/h4-5,7,9H,1H2,2-3H3/t5-,7+/m0/s1
InChIKeyAQYAMDXZYQJGIN-CAHLUQPWSA-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

(E,5S)-5-hydroxy-6-methylhept-2-en-4-one
CID 11969830
(4S)-4-hydroxy-5,5-dimethylhex-1-en-3-one
CID 10725449
(E,3R,4R)-4-ethenyl-3-hydroxyhept-5-en-2-one
CID 11672698
(4R,5S)-4-hydroxy-5-methylhept-6-en-3-one
CID 15256159
3-Hydroxy-4,4-dimethylhex-5-en-2-one
CID 130028863
(E,3R,4S)-4-ethenyl-3-hydroxyhept-5-en-2-one
CID 134931319
(3R,4R)-3-hydroxy-4-methylhex-5-en-2-one
CID 134931809
5-Hydroxy-6-methyl-2-hepten-4-one
CID 5387773
5-Hydroxy-4-methylcyclopent-2-en-1-one
CID 20578853
3-Hydroxyhex-5-en-2-one
CID 45085064
3-Ethenyl-2-hydroxycyclobutan-1-one
CID 58489243
3-(1-Hydroxyethyl)pent-4-en-2-one
CID 89948717

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-hydroxy-4-methylhex-5-en-2-one?
The IUPAC name of (3R,4S)-3-hydroxy-4-methylhex-5-en-2-one (CID 134993040) is (3R,4S)-3-hydroxy-4-methylhex-5-en-2-one.
What is the SMILES notation for (3R,4S)-3-hydroxy-4-methylhex-5-en-2-one?
The canonical SMILES for (3R,4S)-3-hydroxy-4-methylhex-5-en-2-one is C=C[C@H](C)[C@@H](O)C(C)=O.
What is the InChIKey of (3R,4S)-3-hydroxy-4-methylhex-5-en-2-one?
The InChIKey is AQYAMDXZYQJGIN-CAHLUQPWSA-N. The full InChI is InChI=1S/C7H12O2/c1-4-5(2)7(9)6(3)8/h4-5,7,9H,1H2,2-3H3/t5-,7+/m0/s1.
What are the key properties of (3R,4S)-3-hydroxy-4-methylhex-5-en-2-one?
(3R,4S)-3-hydroxy-4-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 (3R,4S)-3-hydroxy-4-methylhex-5-en-2-one is sourced from PubChem (CID 134993040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).