3-hydroxy-4-methylpent-4-enoic acid

C6H10O3 — CID 12740486

IUPAC3-hydroxy-4-methylpent-4-enoic acid
SMILESC=C(C)C(O)CC(=O)O
InChIInChI=1S/C6H10O3/c1-4(2)5(7)3-6(8)9/h5,7H,1,3H2,2H3,(H,8,9)
InChIKeyFVSIFLIGNROQDR-UHFFFAOYSA-N
MW130.14 g/mol
LogP0.40
Rot. Bonds3

About 3-hydroxy-4-methylpent-4-enoic acid

3-hydroxy-4-methylpent-4-enoic acid (PubChem CID 12740486) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is 3-hydroxy-4-methylpent-4-enoic acid.

Molecular Properties

Compound Name3-hydroxy-4-methylpent-4-enoic acid
PubChem CID12740486
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name3-hydroxy-4-methylpent-4-enoic acid
SMILESC=C(C)C(O)CC(=O)O
InChIInChI=1S/C6H10O3/c1-4(2)5(7)3-6(8)9/h5,7H,1,3H2,2H3,(H,8,9)
InChIKeyFVSIFLIGNROQDR-UHFFFAOYSA-N
XLogP0.40
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-hydroxy-4-methylpent-4-enoic acid?
The IUPAC name of 3-hydroxy-4-methylpent-4-enoic acid (CID 12740486) is 3-hydroxy-4-methylpent-4-enoic acid.
What is the SMILES notation for 3-hydroxy-4-methylpent-4-enoic acid?
The canonical SMILES for 3-hydroxy-4-methylpent-4-enoic acid is C=C(C)C(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-4-methylpent-4-enoic acid?
The InChIKey is FVSIFLIGNROQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c1-4(2)5(7)3-6(8)9/h5,7H,1,3H2,2H3,(H,8,9).
What are the key properties of 3-hydroxy-4-methylpent-4-enoic acid?
3-hydroxy-4-methylpent-4-enoic acid has a molecular weight of 130.14 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methylpent-4-enoic acid is sourced from PubChem (CID 12740486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).