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

C7H12O2 — CID 59923953

IUPAC(3S,4R)-4-hydroxy-3-methylhex-5-en-2-one
SMILESC=C[C@@H](O)[C@H](C)C(C)=O
InChIInChI=1S/C7H12O2/c1-4-7(9)5(2)6(3)8/h4-5,7,9H,1H2,2-3H3/t5-,7-/m1/s1
InChIKeyMRKMDRDGCMMFOY-IYSWYEEDSA-N
MW128.17 g/mol
LogP0.76
Rot. Bonds3

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

(3S,4R)-4-hydroxy-3-methylhex-5-en-2-one (PubChem CID 59923953) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (3S,4R)-4-hydroxy-3-methylhex-5-en-2-one.

Molecular Properties

Compound Name(3S,4R)-4-hydroxy-3-methylhex-5-en-2-one
PubChem CID59923953
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(3S,4R)-4-hydroxy-3-methylhex-5-en-2-one
SMILESC=C[C@@H](O)[C@H](C)C(C)=O
InChIInChI=1S/C7H12O2/c1-4-7(9)5(2)6(3)8/h4-5,7,9H,1H2,2-3H3/t5-,7-/m1/s1
InChIKeyMRKMDRDGCMMFOY-IYSWYEEDSA-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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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-hydroxy-3-methylhex-5-en-2-one?
The IUPAC name of (3S,4R)-4-hydroxy-3-methylhex-5-en-2-one (CID 59923953) is (3S,4R)-4-hydroxy-3-methylhex-5-en-2-one.
What is the SMILES notation for (3S,4R)-4-hydroxy-3-methylhex-5-en-2-one?
The canonical SMILES for (3S,4R)-4-hydroxy-3-methylhex-5-en-2-one is C=C[C@@H](O)[C@H](C)C(C)=O.
What is the InChIKey of (3S,4R)-4-hydroxy-3-methylhex-5-en-2-one?
The InChIKey is MRKMDRDGCMMFOY-IYSWYEEDSA-N. The full InChI is InChI=1S/C7H12O2/c1-4-7(9)5(2)6(3)8/h4-5,7,9H,1H2,2-3H3/t5-,7-/m1/s1.
What are the key properties of (3S,4R)-4-hydroxy-3-methylhex-5-en-2-one?
(3S,4R)-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 (3S,4R)-4-hydroxy-3-methylhex-5-en-2-one is sourced from PubChem (CID 59923953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).