4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)benzoic acid

C17H22O4 — CID 25111594

IUPAC4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)benzoic acid
SMILESC=C(C)C(O)Cc1cc(C(=O)O)cc(CC=C(C)C)c1O
InChIInChI=1S/C17H22O4/c1-10(2)5-6-12-7-14(17(20)21)8-13(16(12)19)9-15(18)11(3)4/h5,7-8,15,18-19H,3,6,9H2,1-2,4H3,(H,20,21)
InChIKeyXARKMPGLVZWUBR-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.08
Rot. Bonds6

About 4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)benzoic acid

4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)benzoic acid (PubChem CID 25111594) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)benzoic acid.

Molecular Properties

Compound Name4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)benzoic acid
PubChem CID25111594
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)benzoic acid
SMILESC=C(C)C(O)Cc1cc(C(=O)O)cc(CC=C(C)C)c1O
InChIInChI=1S/C17H22O4/c1-10(2)5-6-12-7-14(17(20)21)8-13(16(12)19)9-15(18)11(3)4/h5,7-8,15,18-19H,3,6,9H2,1-2,4H3,(H,20,21)
InChIKeyXARKMPGLVZWUBR-UHFFFAOYSA-N
XLogP3.08
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)benzoic acid?
The IUPAC name of 4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)benzoic acid (CID 25111594) is 4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)benzoic acid.
What is the SMILES notation for 4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)benzoic acid?
The canonical SMILES for 4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)benzoic acid is C=C(C)C(O)Cc1cc(C(=O)O)cc(CC=C(C)C)c1O.
What is the InChIKey of 4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)benzoic acid?
The InChIKey is XARKMPGLVZWUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-10(2)5-6-12-7-14(17(20)21)8-13(16(12)19)9-15(18)11(3)4/h5,7-8,15,18-19H,3,6,9H2,1-2,4H3,(H,20,21).
What are the key properties of 4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)benzoic acid?
4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)benzoic acid has a molecular weight of 290.36 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)benzoic acid is sourced from PubChem (CID 25111594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).