3-ethenyl-2-hydroxy-4-methylhexa-3,5-dienoic acid

C9H12O3 — CID 123931428

IUPAC3-ethenyl-2-hydroxy-4-methylhexa-3,5-dienoic acid
SMILESC=CC(C)=C(C=C)C(O)C(=O)O
InChIInChI=1S/C9H12O3/c1-4-6(3)7(5-2)8(10)9(11)12/h4-5,8,10H,1-2H2,3H3,(H,11,12)
InChIKeyRZXIBLCBQIIBMF-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.12
Rot. Bonds4

About 3-ethenyl-2-hydroxy-4-methylhexa-3,5-dienoic acid

3-ethenyl-2-hydroxy-4-methylhexa-3,5-dienoic acid (PubChem CID 123931428) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3-ethenyl-2-hydroxy-4-methylhexa-3,5-dienoic acid.

Molecular Properties

Compound Name3-ethenyl-2-hydroxy-4-methylhexa-3,5-dienoic acid
PubChem CID123931428
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3-ethenyl-2-hydroxy-4-methylhexa-3,5-dienoic acid
SMILESC=CC(C)=C(C=C)C(O)C(=O)O
InChIInChI=1S/C9H12O3/c1-4-6(3)7(5-2)8(10)9(11)12/h4-5,8,10H,1-2H2,3H3,(H,11,12)
InChIKeyRZXIBLCBQIIBMF-UHFFFAOYSA-N
XLogP1.12
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-2-hydroxy-4-methylhexa-3,5-dienoic acid?
The IUPAC name of 3-ethenyl-2-hydroxy-4-methylhexa-3,5-dienoic acid (CID 123931428) is 3-ethenyl-2-hydroxy-4-methylhexa-3,5-dienoic acid.
What is the SMILES notation for 3-ethenyl-2-hydroxy-4-methylhexa-3,5-dienoic acid?
The canonical SMILES for 3-ethenyl-2-hydroxy-4-methylhexa-3,5-dienoic acid is C=CC(C)=C(C=C)C(O)C(=O)O.
What is the InChIKey of 3-ethenyl-2-hydroxy-4-methylhexa-3,5-dienoic acid?
The InChIKey is RZXIBLCBQIIBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-4-6(3)7(5-2)8(10)9(11)12/h4-5,8,10H,1-2H2,3H3,(H,11,12).
What are the key properties of 3-ethenyl-2-hydroxy-4-methylhexa-3,5-dienoic acid?
3-ethenyl-2-hydroxy-4-methylhexa-3,5-dienoic acid has a molecular weight of 168.19 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-2-hydroxy-4-methylhexa-3,5-dienoic acid is sourced from PubChem (CID 123931428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).