1-hydroxy-4-methoxycyclohexa-2,4-diene-1-carboxylic acid

C8H10O4 — CID 130655617

IUPAC1-hydroxy-4-methoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1=CCC(O)(C(=O)O)C=C1
InChIInChI=1S/C8H10O4/c1-12-6-2-4-8(11,5-3-6)7(9)10/h2-4,11H,5H2,1H3,(H,9,10)
InChIKeyCEBPARUVWRWDQF-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.29
Rot. Bonds2

About 1-hydroxy-4-methoxycyclohexa-2,4-diene-1-carboxylic acid

1-hydroxy-4-methoxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 130655617) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 1-hydroxy-4-methoxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-hydroxy-4-methoxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID130655617
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name1-hydroxy-4-methoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1=CCC(O)(C(=O)O)C=C1
InChIInChI=1S/C8H10O4/c1-12-6-2-4-8(11,5-3-6)7(9)10/h2-4,11H,5H2,1H3,(H,9,10)
InChIKeyCEBPARUVWRWDQF-UHFFFAOYSA-N
XLogP0.29
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

bis(1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)methanone
CID 175474190
5-ethynyl-2-methoxy-5-methylcyclohexa-1,3-diene
CID 143511579
2-methoxy-5-(methoxymethyl)-5-methylcyclohexa-1,3-diene
CID 118295543
2-methoxy-5-methyl-5-propan-2-ylcyclohexa-1,3-diene
CID 129146561
ethyl 3-(1,4-dimethoxycyclohexa-2,4-dien-1-yl)prop-2-enoate
CID 67121015
2,5-dimethoxy-5-nitrocyclohexa-1,3-diene
CID 154632497
2-methoxy-5,5-bis(prop-1-enyl)cyclohexa-1,3-diene
CID 175902304
(1,4-dimethoxycyclohexa-2,4-dien-1-yl) 5-hydroxypentanoate
CID 69127872
bis(1,4-dihydroxycyclohexa-2,4-dien-1-yl)methanone
CID 141380895
carbon monoxide;iron;8-methoxy-1-oxaspiro[4.5]deca-6,8-dien-2-one
CID 10881734
bis[(1,4-dihydroxycyclohexa-2,4-diene-1-carbonyl)oxy]lead
CID 172556014
1,4-bis(fluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
CID 175349718

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-methoxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-hydroxy-4-methoxycyclohexa-2,4-diene-1-carboxylic acid (CID 130655617) is 1-hydroxy-4-methoxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-hydroxy-4-methoxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-hydroxy-4-methoxycyclohexa-2,4-diene-1-carboxylic acid is COC1=CCC(O)(C(=O)O)C=C1.
What is the InChIKey of 1-hydroxy-4-methoxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is CEBPARUVWRWDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-12-6-2-4-8(11,5-3-6)7(9)10/h2-4,11H,5H2,1H3,(H,9,10).
What are the key properties of 1-hydroxy-4-methoxycyclohexa-2,4-diene-1-carboxylic acid?
1-hydroxy-4-methoxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 170.16 g/mol, XLogP of 0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-methoxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 130655617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).