2-hydroxy-2-methyl-3-prop-2-enylbutanedioic acid

C8H12O5 — CID 88704539

IUPAC2-hydroxy-2-methyl-3-prop-2-enylbutanedioic acid
SMILESC=CCC(C(=O)O)C(C)(O)C(=O)O
InChIInChI=1S/C8H12O5/c1-3-4-5(6(9)10)8(2,13)7(11)12/h3,5,13H,1,4H2,2H3,(H,9,10)(H,11,12)
InChIKeyRKTXGOLSBPMQNO-UHFFFAOYSA-N
MW188.18 g/mol
LogP0.10
Rot. Bonds5

About 2-hydroxy-2-methyl-3-prop-2-enylbutanedioic acid

2-hydroxy-2-methyl-3-prop-2-enylbutanedioic acid (PubChem CID 88704539) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-3-prop-2-enylbutanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-methyl-3-prop-2-enylbutanedioic acid
PubChem CID88704539
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name2-hydroxy-2-methyl-3-prop-2-enylbutanedioic acid
SMILESC=CCC(C(=O)O)C(C)(O)C(=O)O
InChIInChI=1S/C8H12O5/c1-3-4-5(6(9)10)8(2,13)7(11)12/h3,5,13H,1,4H2,2H3,(H,9,10)(H,11,12)
InChIKeyRKTXGOLSBPMQNO-UHFFFAOYSA-N
XLogP0.10
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-3-prop-2-enylbutanedioic acid?
The IUPAC name of 2-hydroxy-2-methyl-3-prop-2-enylbutanedioic acid (CID 88704539) is 2-hydroxy-2-methyl-3-prop-2-enylbutanedioic acid.
What is the SMILES notation for 2-hydroxy-2-methyl-3-prop-2-enylbutanedioic acid?
The canonical SMILES for 2-hydroxy-2-methyl-3-prop-2-enylbutanedioic acid is C=CCC(C(=O)O)C(C)(O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-methyl-3-prop-2-enylbutanedioic acid?
The InChIKey is RKTXGOLSBPMQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-3-4-5(6(9)10)8(2,13)7(11)12/h3,5,13H,1,4H2,2H3,(H,9,10)(H,11,12).
What are the key properties of 2-hydroxy-2-methyl-3-prop-2-enylbutanedioic acid?
2-hydroxy-2-methyl-3-prop-2-enylbutanedioic acid has a molecular weight of 188.18 g/mol, XLogP of 0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-3-prop-2-enylbutanedioic acid is sourced from PubChem (CID 88704539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).