(2S)-2-methyl-2-prop-2-enylbutanedioic acid

C8H12O4 — CID 10821074

IUPAC(2S)-2-methyl-2-prop-2-enylbutanedioic acid
SMILESC=CC[C@@](C)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H12O4/c1-3-4-8(2,7(11)12)5-6(9)10/h3H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t8-/m0/s1
InChIKeyFNZBRJIFXCWRFS-QMMMGPOBSA-N
MW172.18 g/mol
LogP1.13
Rot. Bonds5

About (2S)-2-methyl-2-prop-2-enylbutanedioic acid

(2S)-2-methyl-2-prop-2-enylbutanedioic acid (PubChem CID 10821074) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (2S)-2-methyl-2-prop-2-enylbutanedioic acid.

Molecular Properties

Compound Name(2S)-2-methyl-2-prop-2-enylbutanedioic acid
PubChem CID10821074
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(2S)-2-methyl-2-prop-2-enylbutanedioic acid
SMILESC=CC[C@@](C)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H12O4/c1-3-4-8(2,7(11)12)5-6(9)10/h3H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t8-/m0/s1
InChIKeyFNZBRJIFXCWRFS-QMMMGPOBSA-N
XLogP1.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-methyl-2-prop-2-enylbutanedioic acid 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

Tetraallylsuccinic acid
CID 15932745
2,2-Diethylpent-4-enoic acid
CID 71374933
1-Methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 3019601
2,2-Dimethyl-5-hexenoic acid
CID 10582886
3,3-Dimethylhex-5-enoic acid
CID 12676510
2-Ethyl-2-methylpent-4-enoic acid
CID 53446030
Allylsuccinat
CID 11171122
3-Ethoxycarbonylhex-5-enoic acid
CID 56850443
3-Acetylhex-5-enoic acid
CID 57147990
Hexa-2-enylsuccinic acid
CID 73654860
2,2-Bis(1-fluoroprop-2-enyl)butanedioic acid
CID 87897810
2,2-Bis(3-fluoroprop-2-enyl)butanedioic acid
CID 173186473

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-2-prop-2-enylbutanedioic acid?
The IUPAC name of (2S)-2-methyl-2-prop-2-enylbutanedioic acid (CID 10821074) is (2S)-2-methyl-2-prop-2-enylbutanedioic acid.
What is the SMILES notation for (2S)-2-methyl-2-prop-2-enylbutanedioic acid?
The canonical SMILES for (2S)-2-methyl-2-prop-2-enylbutanedioic acid is C=CC[C@@](C)(CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-methyl-2-prop-2-enylbutanedioic acid?
The InChIKey is FNZBRJIFXCWRFS-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-4-8(2,7(11)12)5-6(9)10/h3H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t8-/m0/s1.
What are the key properties of (2S)-2-methyl-2-prop-2-enylbutanedioic acid?
(2S)-2-methyl-2-prop-2-enylbutanedioic acid has a molecular weight of 172.18 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-2-prop-2-enylbutanedioic acid is sourced from PubChem (CID 10821074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).