4,6-dihydroxy-4-methylhex-1-en-3-one

C7H12O3 — CID 174742215

IUPAC4,6-dihydroxy-4-methylhex-1-en-3-one
SMILESC=CC(=O)C(C)(O)CCO
InChIInChI=1S/C7H12O3/c1-3-6(9)7(2,10)4-5-8/h3,8,10H,1,4-5H2,2H3
InChIKeyDTCYSHPDJLJJRN-UHFFFAOYSA-N
MW144.17 g/mol
LogP-0.13
Rot. Bonds4

About 4,6-dihydroxy-4-methylhex-1-en-3-one

4,6-dihydroxy-4-methylhex-1-en-3-one (PubChem CID 174742215) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 4,6-dihydroxy-4-methylhex-1-en-3-one.

Molecular Properties

Compound Name4,6-dihydroxy-4-methylhex-1-en-3-one
PubChem CID174742215
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name4,6-dihydroxy-4-methylhex-1-en-3-one
SMILESC=CC(=O)C(C)(O)CCO
InChIInChI=1S/C7H12O3/c1-3-6(9)7(2,10)4-5-8/h3,8,10H,1,4-5H2,2H3
InChIKeyDTCYSHPDJLJJRN-UHFFFAOYSA-N
XLogP-0.13
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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 4,6-dihydroxy-4-methylhex-1-en-3-one?
The IUPAC name of 4,6-dihydroxy-4-methylhex-1-en-3-one (CID 174742215) is 4,6-dihydroxy-4-methylhex-1-en-3-one.
What is the SMILES notation for 4,6-dihydroxy-4-methylhex-1-en-3-one?
The canonical SMILES for 4,6-dihydroxy-4-methylhex-1-en-3-one is C=CC(=O)C(C)(O)CCO.
What is the InChIKey of 4,6-dihydroxy-4-methylhex-1-en-3-one?
The InChIKey is DTCYSHPDJLJJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-3-6(9)7(2,10)4-5-8/h3,8,10H,1,4-5H2,2H3.
What are the key properties of 4,6-dihydroxy-4-methylhex-1-en-3-one?
4,6-dihydroxy-4-methylhex-1-en-3-one has a molecular weight of 144.17 g/mol, XLogP of -0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydroxy-4-methylhex-1-en-3-one is sourced from PubChem (CID 174742215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).