2-(4-methoxy-3,3-dimethyl-4-oxobut-1-enyl)-2-methylbutanedioic acid

C12H18O6 — CID 59917242

IUPAC2-(4-methoxy-3,3-dimethyl-4-oxobut-1-enyl)-2-methylbutanedioic acid
SMILESCOC(=O)C(C)(C)C=CC(C)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H18O6/c1-11(2,10(17)18-4)5-6-12(3,9(15)16)7-8(13)14/h5-6H,7H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyGAHDBABWWFKNKG-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.31
Rot. Bonds6

About 2-(4-methoxy-3,3-dimethyl-4-oxobut-1-enyl)-2-methylbutanedioic acid

2-(4-methoxy-3,3-dimethyl-4-oxobut-1-enyl)-2-methylbutanedioic acid (PubChem CID 59917242) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 2-(4-methoxy-3,3-dimethyl-4-oxobut-1-enyl)-2-methylbutanedioic acid.

Molecular Properties

Compound Name2-(4-methoxy-3,3-dimethyl-4-oxobut-1-enyl)-2-methylbutanedioic acid
PubChem CID59917242
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name2-(4-methoxy-3,3-dimethyl-4-oxobut-1-enyl)-2-methylbutanedioic acid
SMILESCOC(=O)C(C)(C)C=CC(C)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H18O6/c1-11(2,10(17)18-4)5-6-12(3,9(15)16)7-8(13)14/h5-6H,7H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyGAHDBABWWFKNKG-UHFFFAOYSA-N
XLogP1.31
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Butanedioic acid, 2-(tetrapropenyl)-, 1-methyl ester, strontium salt (2:1)
CID 44150316
Butanedioic acid, 2-(tetrapropenyl)-, potassium salt (1:2)
CID 85470825
3-(Methoxycarbonyl)-2,2,3-tri(prop-1-en-1-yl)hex-4-enoate
CID 71371464
6-Butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 163192424
1,4-Bis(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid
CID 18398462
Hexenylsuccinic acid
CID 20436258
Tetra(prop-1-en-1-yl)butanedioic acid
CID 53438504
Butenylsuccinic acid
CID 53797676
Monomethyldecenylsuccinic acid
CID 54069095
Tetrapropenylbernsteinsaure-mono-isopropylester
CID 54468831
2-Pent-1-enylbutanedioic acid
CID 85451754
3-Methoxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoic acid
CID 54359825

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3,3-dimethyl-4-oxobut-1-enyl)-2-methylbutanedioic acid?
The IUPAC name of 2-(4-methoxy-3,3-dimethyl-4-oxobut-1-enyl)-2-methylbutanedioic acid (CID 59917242) is 2-(4-methoxy-3,3-dimethyl-4-oxobut-1-enyl)-2-methylbutanedioic acid.
What is the SMILES notation for 2-(4-methoxy-3,3-dimethyl-4-oxobut-1-enyl)-2-methylbutanedioic acid?
The canonical SMILES for 2-(4-methoxy-3,3-dimethyl-4-oxobut-1-enyl)-2-methylbutanedioic acid is COC(=O)C(C)(C)C=CC(C)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(4-methoxy-3,3-dimethyl-4-oxobut-1-enyl)-2-methylbutanedioic acid?
The InChIKey is GAHDBABWWFKNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-11(2,10(17)18-4)5-6-12(3,9(15)16)7-8(13)14/h5-6H,7H2,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 2-(4-methoxy-3,3-dimethyl-4-oxobut-1-enyl)-2-methylbutanedioic acid?
2-(4-methoxy-3,3-dimethyl-4-oxobut-1-enyl)-2-methylbutanedioic acid has a molecular weight of 258.27 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3,3-dimethyl-4-oxobut-1-enyl)-2-methylbutanedioic acid is sourced from PubChem (CID 59917242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).