2-hydroxy-2-(3-methylbut-2-enyl)butanedioic acid

C9H14O5 — CID 89388529

IUPAC2-hydroxy-2-(3-methylbut-2-enyl)butanedioic acid
SMILESCC(C)=CCC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C9H14O5/c1-6(2)3-4-9(14,8(12)13)5-7(10)11/h3,14H,4-5H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyAHFNZBWSRSBFNU-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.63
Rot. Bonds5

About 2-hydroxy-2-(3-methylbut-2-enyl)butanedioic acid

2-hydroxy-2-(3-methylbut-2-enyl)butanedioic acid (PubChem CID 89388529) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 2-hydroxy-2-(3-methylbut-2-enyl)butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-(3-methylbut-2-enyl)butanedioic acid
PubChem CID89388529
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name2-hydroxy-2-(3-methylbut-2-enyl)butanedioic acid
SMILESCC(C)=CCC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C9H14O5/c1-6(2)3-4-9(14,8(12)13)5-7(10)11/h3,14H,4-5H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyAHFNZBWSRSBFNU-UHFFFAOYSA-N
XLogP0.63
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Carboxymethyl-2-hydroxy-6-methyl-5-heptenoic acid
CID 18515721
2-Hydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid
CID 20744924
2-Hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-5-enoic acid
CID 22607871
(3R)-3-acetyl-3-hydroxy-6-methylhept-5-enoic acid
CID 58196025
2-Hydroxy-2-prop-2-enylbutanedioic acid
CID 87175135
(2R)-2-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid
CID 87246882
2-Acetyloxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid
CID 87246883
(2R)-2-hydroxy-2-(4-methylpent-3-enyl)butanedioic acid
CID 87854236
2-(2-Hydroperoxy-2-oxoethyl)-2-hydroxypent-4-enoic acid
CID 88178970
2-Hydroxy-2-prop-2-enylbutanediperoxoic acid
CID 88178971
3-Carbonoperoxoyl-3-hydroxyhex-5-enoic acid
CID 88178973
2-Hydroxy-2-methyl-3-prop-2-enylbutanedioic acid
CID 88704539

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(3-methylbut-2-enyl)butanedioic acid?
The IUPAC name of 2-hydroxy-2-(3-methylbut-2-enyl)butanedioic acid (CID 89388529) is 2-hydroxy-2-(3-methylbut-2-enyl)butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-(3-methylbut-2-enyl)butanedioic acid?
The canonical SMILES for 2-hydroxy-2-(3-methylbut-2-enyl)butanedioic acid is CC(C)=CCC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-(3-methylbut-2-enyl)butanedioic acid?
The InChIKey is AHFNZBWSRSBFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-6(2)3-4-9(14,8(12)13)5-7(10)11/h3,14H,4-5H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 2-hydroxy-2-(3-methylbut-2-enyl)butanedioic acid?
2-hydroxy-2-(3-methylbut-2-enyl)butanedioic acid has a molecular weight of 202.21 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(3-methylbut-2-enyl)butanedioic acid is sourced from PubChem (CID 89388529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).