2-[(3,4-dihydroxyphenyl)methylidene]-5-methylhex-4-enoic acid

C14H16O4 — CID 67411893

IUPAC2-[(3,4-dihydroxyphenyl)methylidene]-5-methylhex-4-enoic acid
SMILESCC(C)=CCC(=Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C14H16O4/c1-9(2)3-5-11(14(17)18)7-10-4-6-12(15)13(16)8-10/h3-4,6-8,15-16H,5H2,1-2H3,(H,17,18)
InChIKeyYQMRJFZDFYWSRI-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.92
Rot. Bonds4

About 2-[(3,4-dihydroxyphenyl)methylidene]-5-methylhex-4-enoic acid

2-[(3,4-dihydroxyphenyl)methylidene]-5-methylhex-4-enoic acid (PubChem CID 67411893) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-[(3,4-dihydroxyphenyl)methylidene]-5-methylhex-4-enoic acid.

Molecular Properties

Compound Name2-[(3,4-dihydroxyphenyl)methylidene]-5-methylhex-4-enoic acid
PubChem CID67411893
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name2-[(3,4-dihydroxyphenyl)methylidene]-5-methylhex-4-enoic acid
SMILESCC(C)=CCC(=Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C14H16O4/c1-9(2)3-5-11(14(17)18)7-10-4-6-12(15)13(16)8-10/h3-4,6-8,15-16H,5H2,1-2H3,(H,17,18)
InChIKeyYQMRJFZDFYWSRI-UHFFFAOYSA-N
XLogP2.92
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dihydroxyphenyl)methylidene]-5-methylhex-4-enoic acid?
The IUPAC name of 2-[(3,4-dihydroxyphenyl)methylidene]-5-methylhex-4-enoic acid (CID 67411893) is 2-[(3,4-dihydroxyphenyl)methylidene]-5-methylhex-4-enoic acid.
What is the SMILES notation for 2-[(3,4-dihydroxyphenyl)methylidene]-5-methylhex-4-enoic acid?
The canonical SMILES for 2-[(3,4-dihydroxyphenyl)methylidene]-5-methylhex-4-enoic acid is CC(C)=CCC(=Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of 2-[(3,4-dihydroxyphenyl)methylidene]-5-methylhex-4-enoic acid?
The InChIKey is YQMRJFZDFYWSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-9(2)3-5-11(14(17)18)7-10-4-6-12(15)13(16)8-10/h3-4,6-8,15-16H,5H2,1-2H3,(H,17,18).
What are the key properties of 2-[(3,4-dihydroxyphenyl)methylidene]-5-methylhex-4-enoic acid?
2-[(3,4-dihydroxyphenyl)methylidene]-5-methylhex-4-enoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dihydroxyphenyl)methylidene]-5-methylhex-4-enoic acid is sourced from PubChem (CID 67411893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).