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

C7H12O4 — CID 73042602

IUPAC1-hydroxy-4,4-dimethoxypent-1-en-3-one
SMILESCOC(C)(OC)C(=O)C=CO
InChIInChI=1S/C7H12O4/c1-7(10-2,11-3)6(9)4-5-8/h4-5,8H,1-3H3
InChIKeyRPYQZPBWDYVJEC-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.64
Rot. Bonds4

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

1-hydroxy-4,4-dimethoxypent-1-en-3-one (PubChem CID 73042602) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 1-hydroxy-4,4-dimethoxypent-1-en-3-one.

Molecular Properties

Compound Name1-hydroxy-4,4-dimethoxypent-1-en-3-one
PubChem CID73042602
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name1-hydroxy-4,4-dimethoxypent-1-en-3-one
SMILESCOC(C)(OC)C(=O)C=CO
InChIInChI=1S/C7H12O4/c1-7(10-2,11-3)6(9)4-5-8/h4-5,8H,1-3H3
InChIKeyRPYQZPBWDYVJEC-UHFFFAOYSA-N
XLogP0.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-hydroxy-4,4-dimethoxypent-1-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-dimethylarsanyl-4,4-dimethoxypent-1-en-3-one
CID 173146696
1-hydroxy-4,4-dimethylpent-1-en-3-one
CID 40507364
ethyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate
CID 155906177
bis(1,1-dimethoxyethyl) (Z)-but-2-enedioate
CID 87306237
(1E,4Z)-1-hydroxy-5-methoxyhexa-1,4-dien-3-one
CID 177152901
(Z)-4-methoxy-4-methylpent-2-enoic acid
CID 175756379
1-methoxyethane-1,1-diol;propan-2-one
CID 88831633
5-methoxy-5-methylhex-1-en-3-ol
CID 103027593
(3S)-3-ethoxy-3-methoxybutan-2-one
CID 89113012
3-hydroxy-3,3-dimethoxy-2-oxopropanal
CID 88807030
methyl 4-methoxy-2,4-dimethylpentanoate
CID 22982800
(3-methoxy-3-methylbutyl) but-2-enoate
CID 161484062

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4,4-dimethoxypent-1-en-3-one?
The IUPAC name of 1-hydroxy-4,4-dimethoxypent-1-en-3-one (CID 73042602) is 1-hydroxy-4,4-dimethoxypent-1-en-3-one.
What is the SMILES notation for 1-hydroxy-4,4-dimethoxypent-1-en-3-one?
The canonical SMILES for 1-hydroxy-4,4-dimethoxypent-1-en-3-one is COC(C)(OC)C(=O)C=CO.
What is the InChIKey of 1-hydroxy-4,4-dimethoxypent-1-en-3-one?
The InChIKey is RPYQZPBWDYVJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-7(10-2,11-3)6(9)4-5-8/h4-5,8H,1-3H3.
What are the key properties of 1-hydroxy-4,4-dimethoxypent-1-en-3-one?
1-hydroxy-4,4-dimethoxypent-1-en-3-one has a molecular weight of 160.17 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4,4-dimethoxypent-1-en-3-one is sourced from PubChem (CID 73042602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).