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

C7H12O2 — CID 103847213

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

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

4-hydroxy-5-methylhex-1-en-3-one (PubChem CID 103847213) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 4-hydroxy-5-methylhex-1-en-3-one.

Molecular Properties

Compound Name4-hydroxy-5-methylhex-1-en-3-one
PubChem CID103847213
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name4-hydroxy-5-methylhex-1-en-3-one
SMILESC=CC(=O)C(O)C(C)C
InChIInChI=1S/C7H12O2/c1-4-6(8)7(9)5(2)3/h4-5,7,9H,1H2,2-3H3
InChIKeyNDFDFNHGYXOGKB-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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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-methylhex-1-en-3-one?
The IUPAC name of 4-hydroxy-5-methylhex-1-en-3-one (CID 103847213) is 4-hydroxy-5-methylhex-1-en-3-one.
What is the SMILES notation for 4-hydroxy-5-methylhex-1-en-3-one?
The canonical SMILES for 4-hydroxy-5-methylhex-1-en-3-one is C=CC(=O)C(O)C(C)C.
What is the InChIKey of 4-hydroxy-5-methylhex-1-en-3-one?
The InChIKey is NDFDFNHGYXOGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-4-6(8)7(9)5(2)3/h4-5,7,9H,1H2,2-3H3.
What are the key properties of 4-hydroxy-5-methylhex-1-en-3-one?
4-hydroxy-5-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 4-hydroxy-5-methylhex-1-en-3-one is sourced from PubChem (CID 103847213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).