2,3-dihydroxy-2-methyl-3-prop-1-enylbutanedioic acid

C8H12O6 — CID 172760042

IUPAC2,3-dihydroxy-2-methyl-3-prop-1-enylbutanedioic acid
SMILESCC=CC(O)(C(=O)O)C(C)(O)C(=O)O
InChIInChI=1S/C8H12O6/c1-3-4-8(14,6(11)12)7(2,13)5(9)10/h3-4,13-14H,1-2H3,(H,9,10)(H,11,12)
InChIKeyLODHNVKULWKBMI-UHFFFAOYSA-N
MW204.18 g/mol
LogP-0.79
Rot. Bonds4

About 2,3-dihydroxy-2-methyl-3-prop-1-enylbutanedioic acid

2,3-dihydroxy-2-methyl-3-prop-1-enylbutanedioic acid (PubChem CID 172760042) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is 2,3-dihydroxy-2-methyl-3-prop-1-enylbutanedioic acid.

Molecular Properties

Compound Name2,3-dihydroxy-2-methyl-3-prop-1-enylbutanedioic acid
PubChem CID172760042
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name2,3-dihydroxy-2-methyl-3-prop-1-enylbutanedioic acid
SMILESCC=CC(O)(C(=O)O)C(C)(O)C(=O)O
InChIInChI=1S/C8H12O6/c1-3-4-8(14,6(11)12)7(2,13)5(9)10/h3-4,13-14H,1-2H3,(H,9,10)(H,11,12)
InChIKeyLODHNVKULWKBMI-UHFFFAOYSA-N
XLogP-0.79
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 2,3-dihydroxy-2-methyl-3-prop-1-enylbutanedioic acid?
The IUPAC name of 2,3-dihydroxy-2-methyl-3-prop-1-enylbutanedioic acid (CID 172760042) is 2,3-dihydroxy-2-methyl-3-prop-1-enylbutanedioic acid.
What is the SMILES notation for 2,3-dihydroxy-2-methyl-3-prop-1-enylbutanedioic acid?
The canonical SMILES for 2,3-dihydroxy-2-methyl-3-prop-1-enylbutanedioic acid is CC=CC(O)(C(=O)O)C(C)(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxy-2-methyl-3-prop-1-enylbutanedioic acid?
The InChIKey is LODHNVKULWKBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6/c1-3-4-8(14,6(11)12)7(2,13)5(9)10/h3-4,13-14H,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 2,3-dihydroxy-2-methyl-3-prop-1-enylbutanedioic acid?
2,3-dihydroxy-2-methyl-3-prop-1-enylbutanedioic acid has a molecular weight of 204.18 g/mol, XLogP of -0.79, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-2-methyl-3-prop-1-enylbutanedioic acid is sourced from PubChem (CID 172760042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).