(E)-3-hydroxy-4-methylhex-4-enoic acid

C7H12O3 — CID 10606861

IUPAC(E)-3-hydroxy-4-methylhex-4-enoic acid
SMILESC/C=C(\C)C(O)CC(=O)O
InChIInChI=1S/C7H12O3/c1-3-5(2)6(8)4-7(9)10/h3,6,8H,4H2,1-2H3,(H,9,10)/b5-3+
InChIKeyOSYMLGYXKZRMEC-HWKANZROSA-N
MW144.17 g/mol
LogP0.79
Rot. Bonds3

About (E)-3-hydroxy-4-methylhex-4-enoic acid

(E)-3-hydroxy-4-methylhex-4-enoic acid (PubChem CID 10606861) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is (E)-3-hydroxy-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-3-hydroxy-4-methylhex-4-enoic acid
PubChem CID10606861
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name(E)-3-hydroxy-4-methylhex-4-enoic acid
SMILESC/C=C(\C)C(O)CC(=O)O
InChIInChI=1S/C7H12O3/c1-3-5(2)6(8)4-7(9)10/h3,6,8H,4H2,1-2H3,(H,9,10)/b5-3+
InChIKeyOSYMLGYXKZRMEC-HWKANZROSA-N
XLogP0.79
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.79
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 (E)-3-hydroxy-4-methylhex-4-enoic acid?
The IUPAC name of (E)-3-hydroxy-4-methylhex-4-enoic acid (CID 10606861) is (E)-3-hydroxy-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-3-hydroxy-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-3-hydroxy-4-methylhex-4-enoic acid is C/C=C(\C)C(O)CC(=O)O.
What is the InChIKey of (E)-3-hydroxy-4-methylhex-4-enoic acid?
The InChIKey is OSYMLGYXKZRMEC-HWKANZROSA-N. The full InChI is InChI=1S/C7H12O3/c1-3-5(2)6(8)4-7(9)10/h3,6,8H,4H2,1-2H3,(H,9,10)/b5-3+.
What are the key properties of (E)-3-hydroxy-4-methylhex-4-enoic acid?
(E)-3-hydroxy-4-methylhex-4-enoic acid has a molecular weight of 144.17 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-4-methylhex-4-enoic acid is sourced from PubChem (CID 10606861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).