4-hydroxy-3,4-dimethoxycyclohexa-1,5-diene-1-carboxylic acid

C9H12O5 — CID 118539355

IUPAC4-hydroxy-3,4-dimethoxycyclohexa-1,5-diene-1-carboxylic acid
SMILESCOC1C=C(C(=O)O)C=CC1(O)OC
InChIInChI=1S/C9H12O5/c1-13-7-5-6(8(10)11)3-4-9(7,12)14-2/h3-5,7,12H,1-2H3,(H,10,11)
InChIKeyKIRDUGSVLBWILQ-UHFFFAOYSA-N
MW200.19 g/mol
LogP-0.08
Rot. Bonds3

About 4-hydroxy-3,4-dimethoxycyclohexa-1,5-diene-1-carboxylic acid

4-hydroxy-3,4-dimethoxycyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 118539355) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 4-hydroxy-3,4-dimethoxycyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-3,4-dimethoxycyclohexa-1,5-diene-1-carboxylic acid
PubChem CID118539355
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name4-hydroxy-3,4-dimethoxycyclohexa-1,5-diene-1-carboxylic acid
SMILESCOC1C=C(C(=O)O)C=CC1(O)OC
InChIInChI=1S/C9H12O5/c1-13-7-5-6(8(10)11)3-4-9(7,12)14-2/h3-5,7,12H,1-2H3,(H,10,11)
InChIKeyKIRDUGSVLBWILQ-UHFFFAOYSA-N
XLogP-0.08
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Chorismic Acid
CID 12039
3-((1-Carboxylatoethenyl)oxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylate
CID 5460312
Phomalactone
CID 6475274
Phomopsolide B
CID 6442165
3-(1-Carboxyethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
CID 306
[(2S,3S)-2-[(E,3R,4S)-3,4-dihydroxypent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
CID 38360362
NCGC00384506-01_C15H20O6_(2S,3S)-2-[(1E,3S,4R)-3,4-Dihydroxy-1-penten-1-yl]-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E)-2-methyl-2-butenoate
CID 51136346
(3R,4R)-3,4-Dihydroxycyclohexa-1,5-diene-1-carboxylic acid
CID 53873839
3,4-Dihydroxy-3,4-dihydrobenzoic acid
CID 573641
(Z)-4-hydroxymethyl-2-(1-hexenyl)-2-butenolide
CID 10821721
6-(1-Propenyl)-5,6-dihydro-5-hydroxypyran-2-one
CID 78411930
(3S)-2-hydroxy-3-oxalooxycyclohexa-1,5-diene-1-carboxylic acid
CID 154496778

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,4-dimethoxycyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-hydroxy-3,4-dimethoxycyclohexa-1,5-diene-1-carboxylic acid (CID 118539355) is 4-hydroxy-3,4-dimethoxycyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-3,4-dimethoxycyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-3,4-dimethoxycyclohexa-1,5-diene-1-carboxylic acid is COC1C=C(C(=O)O)C=CC1(O)OC.
What is the InChIKey of 4-hydroxy-3,4-dimethoxycyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is KIRDUGSVLBWILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-13-7-5-6(8(10)11)3-4-9(7,12)14-2/h3-5,7,12H,1-2H3,(H,10,11).
What are the key properties of 4-hydroxy-3,4-dimethoxycyclohexa-1,5-diene-1-carboxylic acid?
4-hydroxy-3,4-dimethoxycyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 200.19 g/mol, XLogP of -0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,4-dimethoxycyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 118539355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).