4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid

C12H14O4 — CID 131839381

IUPAC4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid
SMILESC/C(=C\Cc1cc(C(=O)O)ccc1O)CO
InChIInChI=1S/C12H14O4/c1-8(7-13)2-3-9-6-10(12(15)16)4-5-11(9)14/h2,4-6,13-14H,3,7H2,1H3,(H,15,16)/b8-2+
InChIKeyHOSRDVYFIODRKS-KRXBUXKQSA-N
MW222.24 g/mol
LogP1.57
Rot. Bonds4

About 4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid

4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid (PubChem CID 131839381) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid.

Molecular Properties

Compound Name4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid
PubChem CID131839381
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid
SMILESC/C(=C\Cc1cc(C(=O)O)ccc1O)CO
InChIInChI=1S/C12H14O4/c1-8(7-13)2-3-9-6-10(12(15)16)4-5-11(9)14/h2,4-6,13-14H,3,7H2,1H3,(H,15,16)/b8-2+
InChIKeyHOSRDVYFIODRKS-KRXBUXKQSA-N
XLogP1.57
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)benzoic acid
CID 100
4-hydroxy-3-prop-2-enylbenzoic acid;zinc
CID 67875987
methyl (E)-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]phenyl]prop-2-enoate
CID 14730824
methyl 3-[4-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)phenyl]prop-2-enoate
CID 163008287
4-hydroxy-3-[(4R)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid
CID 163093580
4-hydroxy-3-[(4S)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid
CID 163093579
4-hydroxy-3-[3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzoic acid
CID 162898552
4-hydroxy-3-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-5-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid
CID 45360055
3-[(7S)-15-carboxy-7-hydroxy-3,7,11-trimethylhexadeca-2,5,10,14-tetraenyl]-4-hydroxybenzoic acid
CID 169492662
3-[(2E,6E,9E,11R,14E)-15-carboxy-11-hydroxy-3,7,11-trimethylhexadeca-2,6,9,14-tetraenyl]-4-hydroxybenzoic acid
CID 162814226
4-carboxy-2-(3-methylbut-2-enyl)phenolate
CID 54746231
3-dec-2-enyl-4-hydroxybenzoic acid
CID 158619955

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid?
The IUPAC name of 4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid (CID 131839381) is 4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid.
What is the SMILES notation for 4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid?
The canonical SMILES for 4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid is C/C(=C\Cc1cc(C(=O)O)ccc1O)CO.
What is the InChIKey of 4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid?
The InChIKey is HOSRDVYFIODRKS-KRXBUXKQSA-N. The full InChI is InChI=1S/C12H14O4/c1-8(7-13)2-3-9-6-10(12(15)16)4-5-11(9)14/h2,4-6,13-14H,3,7H2,1H3,(H,15,16)/b8-2+.
What are the key properties of 4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid?
4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid has a molecular weight of 222.24 g/mol, XLogP of 1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid is sourced from PubChem (CID 131839381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).