1-hydroxy-4,4-dimethylpent-1-en-3-one

C7H12O2 — CID 40507364

IUPAC1-hydroxy-4,4-dimethylpent-1-en-3-one
SMILESCC(C)(C)C(=O)C=CO
InChIInChI=1S/C7H12O2/c1-7(2,3)6(9)4-5-8/h4-5,8H,1-3H3
InChIKeyWIAGNCOGJRYSJF-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.67
Rot. Bonds1

About 1-hydroxy-4,4-dimethylpent-1-en-3-one

1-hydroxy-4,4-dimethylpent-1-en-3-one (PubChem CID 40507364) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 1-hydroxy-4,4-dimethylpent-1-en-3-one.

Molecular Properties

Compound Name1-hydroxy-4,4-dimethylpent-1-en-3-one
PubChem CID40507364
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name1-hydroxy-4,4-dimethylpent-1-en-3-one
SMILESCC(C)(C)C(=O)C=CO
InChIInChI=1S/C7H12O2/c1-7(2,3)6(9)4-5-8/h4-5,8H,1-3H3
InChIKeyWIAGNCOGJRYSJF-UHFFFAOYSA-N
XLogP1.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4,4-dimethylpent-1-en-3-one?
The IUPAC name of 1-hydroxy-4,4-dimethylpent-1-en-3-one (CID 40507364) is 1-hydroxy-4,4-dimethylpent-1-en-3-one.
What is the SMILES notation for 1-hydroxy-4,4-dimethylpent-1-en-3-one?
The canonical SMILES for 1-hydroxy-4,4-dimethylpent-1-en-3-one is CC(C)(C)C(=O)C=CO.
What is the InChIKey of 1-hydroxy-4,4-dimethylpent-1-en-3-one?
The InChIKey is WIAGNCOGJRYSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-7(2,3)6(9)4-5-8/h4-5,8H,1-3H3.
What are the key properties of 1-hydroxy-4,4-dimethylpent-1-en-3-one?
1-hydroxy-4,4-dimethylpent-1-en-3-one has a molecular weight of 128.17 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 40507364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).