1,2-dihydroxy-2-methylhex-4-en-3-one

C7H12O3 — CID 175141949

IUPAC1,2-dihydroxy-2-methylhex-4-en-3-one
SMILESCC=CC(=O)C(C)(O)CO
InChIInChI=1S/C7H12O3/c1-3-4-6(9)7(2,10)5-8/h3-4,8,10H,5H2,1-2H3
InChIKeyYDJYQWRNJOEOSI-UHFFFAOYSA-N
MW144.17 g/mol
LogP-0.13
Rot. Bonds3

About 1,2-dihydroxy-2-methylhex-4-en-3-one

1,2-dihydroxy-2-methylhex-4-en-3-one (PubChem CID 175141949) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 1,2-dihydroxy-2-methylhex-4-en-3-one.

Molecular Properties

Compound Name1,2-dihydroxy-2-methylhex-4-en-3-one
PubChem CID175141949
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name1,2-dihydroxy-2-methylhex-4-en-3-one
SMILESCC=CC(=O)C(C)(O)CO
InChIInChI=1S/C7H12O3/c1-3-4-6(9)7(2,10)5-8/h3-4,8,10H,5H2,1-2H3
InChIKeyYDJYQWRNJOEOSI-UHFFFAOYSA-N
XLogP-0.13
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1,2-dihydroxy-2-methylhex-4-en-3-one?
The IUPAC name of 1,2-dihydroxy-2-methylhex-4-en-3-one (CID 175141949) is 1,2-dihydroxy-2-methylhex-4-en-3-one.
What is the SMILES notation for 1,2-dihydroxy-2-methylhex-4-en-3-one?
The canonical SMILES for 1,2-dihydroxy-2-methylhex-4-en-3-one is CC=CC(=O)C(C)(O)CO.
What is the InChIKey of 1,2-dihydroxy-2-methylhex-4-en-3-one?
The InChIKey is YDJYQWRNJOEOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-3-4-6(9)7(2,10)5-8/h3-4,8,10H,5H2,1-2H3.
What are the key properties of 1,2-dihydroxy-2-methylhex-4-en-3-one?
1,2-dihydroxy-2-methylhex-4-en-3-one has a molecular weight of 144.17 g/mol, XLogP of -0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxy-2-methylhex-4-en-3-one is sourced from PubChem (CID 175141949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).