dimethyl 2-(cyclohexen-1-ylmethyl)-2-hydroxy-3-oxobutanedioate

C13H18O6 — CID 15723134

IUPACdimethyl 2-(cyclohexen-1-ylmethyl)-2-hydroxy-3-oxobutanedioate
SMILESCOC(=O)C(=O)C(O)(CC1=CCCCC1)C(=O)OC
InChIInChI=1S/C13H18O6/c1-18-11(15)10(14)13(17,12(16)19-2)8-9-6-4-3-5-7-9/h6,17H,3-5,7-8H2,1-2H3
InChIKeyFROXHDPGKNSOJS-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.52
Rot. Bonds5

About dimethyl 2-(cyclohexen-1-ylmethyl)-2-hydroxy-3-oxobutanedioate

dimethyl 2-(cyclohexen-1-ylmethyl)-2-hydroxy-3-oxobutanedioate (PubChem CID 15723134) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is dimethyl 2-(cyclohexen-1-ylmethyl)-2-hydroxy-3-oxobutanedioate.

Molecular Properties

Compound Namedimethyl 2-(cyclohexen-1-ylmethyl)-2-hydroxy-3-oxobutanedioate
PubChem CID15723134
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Namedimethyl 2-(cyclohexen-1-ylmethyl)-2-hydroxy-3-oxobutanedioate
SMILESCOC(=O)C(=O)C(O)(CC1=CCCCC1)C(=O)OC
InChIInChI=1S/C13H18O6/c1-18-11(15)10(14)13(17,12(16)19-2)8-9-6-4-3-5-7-9/h6,17H,3-5,7-8H2,1-2H3
InChIKeyFROXHDPGKNSOJS-UHFFFAOYSA-N
XLogP0.52
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl 2-(cyclohexen-1-ylmethyl)-2-hydroxy-3-oxobutanedioate 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

dimethyl (2R,3S)-2-[(2R)-2,6-dimethylhept-5-enyl]-2,3-dihydroxy-3-methylbutanedioate
CID 163078448
methyl 2-hydroxy-2-[(1S,4S)-1,5,5-trimethyl-6-oxo-4-prop-1-en-2-ylcyclohex-2-en-1-yl]butanoate
CID 155929435
2-Hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-5-enoic acid
CID 22607871
2-Octadec-9-enoxy-2-octadec-9-enylbutanedioic acid
CID 54201010
5-(1,6-Dimethoxy-4-methyl-2,5-dioxocyclohex-3-en-1-yl)pentanoic acid
CID 57198399
2-Hydroxy-2-(hydroxymethyl)-3-(4-prop-1-en-2-ylcyclohexen-1-yl)propanoic acid
CID 69865015
1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate
CID 86761223
(Z)-3-hydroxy-3-octoxycarbonylhenicos-12-enoic acid
CID 88253018
(2R)-2-methoxy-2-[(E)-10-oxoheptadec-2-enyl]butanedioic acid
CID 89192031
2-[(9Z,28Z)-19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriaconta-9,28-dien-19-yl]oxybutanedioic acid
CID 90159657
2-(3,7-Dimethyloct-6-enyl)-2-hydroxybutanedioic acid
CID 90740458
(2R)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-5-enoic acid
CID 90796655

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(cyclohexen-1-ylmethyl)-2-hydroxy-3-oxobutanedioate?
The IUPAC name of dimethyl 2-(cyclohexen-1-ylmethyl)-2-hydroxy-3-oxobutanedioate (CID 15723134) is dimethyl 2-(cyclohexen-1-ylmethyl)-2-hydroxy-3-oxobutanedioate.
What is the SMILES notation for dimethyl 2-(cyclohexen-1-ylmethyl)-2-hydroxy-3-oxobutanedioate?
The canonical SMILES for dimethyl 2-(cyclohexen-1-ylmethyl)-2-hydroxy-3-oxobutanedioate is COC(=O)C(=O)C(O)(CC1=CCCCC1)C(=O)OC.
What is the InChIKey of dimethyl 2-(cyclohexen-1-ylmethyl)-2-hydroxy-3-oxobutanedioate?
The InChIKey is FROXHDPGKNSOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c1-18-11(15)10(14)13(17,12(16)19-2)8-9-6-4-3-5-7-9/h6,17H,3-5,7-8H2,1-2H3.
What are the key properties of dimethyl 2-(cyclohexen-1-ylmethyl)-2-hydroxy-3-oxobutanedioate?
dimethyl 2-(cyclohexen-1-ylmethyl)-2-hydroxy-3-oxobutanedioate has a molecular weight of 270.28 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(cyclohexen-1-ylmethyl)-2-hydroxy-3-oxobutanedioate is sourced from PubChem (CID 15723134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).