5-hydroxy-4-methylhept-2-enoic acid

C8H14O3 — CID 72727158

IUPAC5-hydroxy-4-methylhept-2-enoic acid
SMILESCCC(O)C(C)C=CC(=O)O
InChIInChI=1S/C8H14O3/c1-3-7(9)6(2)4-5-8(10)11/h4-7,9H,3H2,1-2H3,(H,10,11)
InChIKeySUTQROWYWGRRPW-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.03
Rot. Bonds4

About 5-hydroxy-4-methylhept-2-enoic acid

5-hydroxy-4-methylhept-2-enoic acid (PubChem CID 72727158) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 5-hydroxy-4-methylhept-2-enoic acid.

Molecular Properties

Compound Name5-hydroxy-4-methylhept-2-enoic acid
PubChem CID72727158
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name5-hydroxy-4-methylhept-2-enoic acid
SMILESCCC(O)C(C)C=CC(=O)O
InChIInChI=1S/C8H14O3/c1-3-7(9)6(2)4-5-8(10)11/h4-7,9H,3H2,1-2H3,(H,10,11)
InChIKeySUTQROWYWGRRPW-UHFFFAOYSA-N
XLogP1.03
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-methylhept-2-enoic acid?
The IUPAC name of 5-hydroxy-4-methylhept-2-enoic acid (CID 72727158) is 5-hydroxy-4-methylhept-2-enoic acid.
What is the SMILES notation for 5-hydroxy-4-methylhept-2-enoic acid?
The canonical SMILES for 5-hydroxy-4-methylhept-2-enoic acid is CCC(O)C(C)C=CC(=O)O.
What is the InChIKey of 5-hydroxy-4-methylhept-2-enoic acid?
The InChIKey is SUTQROWYWGRRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-7(9)6(2)4-5-8(10)11/h4-7,9H,3H2,1-2H3,(H,10,11).
What are the key properties of 5-hydroxy-4-methylhept-2-enoic acid?
5-hydroxy-4-methylhept-2-enoic acid has a molecular weight of 158.20 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-methylhept-2-enoic acid is sourced from PubChem (CID 72727158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).