1-hydroxycyclohexa-3,5-diene-1,3-dicarboxylic acid

C8H8O5 — CID 22182299

IUPAC1-hydroxycyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESO=C(O)C1=CC=CC(O)(C(=O)O)C1
InChIInChI=1S/C8H8O5/c9-6(10)5-2-1-3-8(13,4-5)7(11)12/h1-3,13H,4H2,(H,9,10)(H,11,12)
InChIKeyIITXQNWTFNSHRU-UHFFFAOYSA-N
MW184.15 g/mol
LogP-0.23
Rot. Bonds2

About 1-hydroxycyclohexa-3,5-diene-1,3-dicarboxylic acid

1-hydroxycyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 22182299) has the molecular formula C8H8O5 and a molecular weight of 184.15 g/mol. Its IUPAC name is 1-hydroxycyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-hydroxycyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID22182299
Molecular FormulaC8H8O5
Molecular Weight184.15 g/mol
Exact Mass184.04
IUPAC Name1-hydroxycyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESO=C(O)C1=CC=CC(O)(C(=O)O)C1
InChIInChI=1S/C8H8O5/c9-6(10)5-2-1-3-8(13,4-5)7(11)12/h1-3,13H,4H2,(H,9,10)(H,11,12)
InChIKeyIITXQNWTFNSHRU-UHFFFAOYSA-N
XLogP-0.23
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-Bis-carboxyphenoxypropane
CID 68570691
3-Methylgallussaure
CID 129631040
Dimethyl 3-hydroxyisophthalate
CID 129652430
3,5-Dihydroxy-3-methylbenzoic acid
CID 129689607
5-Ethyl-3,4,5-trihydroxycyclohexa-1,3-diene-1-carboxylic acid
CID 129852266
2-Fluoro-1-hydroxy-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 149935490
1,2-Dihydroxycyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 17960150
1-Methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 18520866
1-Hydroxy-2,6-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 19606673
Cyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 22394967
5-Hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 22903156
1-Methoxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 66811395

Frequently Asked Questions

What is the IUPAC name of 1-hydroxycyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-hydroxycyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 22182299) is 1-hydroxycyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-hydroxycyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-hydroxycyclohexa-3,5-diene-1,3-dicarboxylic acid is O=C(O)C1=CC=CC(O)(C(=O)O)C1.
What is the InChIKey of 1-hydroxycyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is IITXQNWTFNSHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5/c9-6(10)5-2-1-3-8(13,4-5)7(11)12/h1-3,13H,4H2,(H,9,10)(H,11,12).
What are the key properties of 1-hydroxycyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-hydroxycyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 184.15 g/mol, XLogP of -0.23, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxycyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 22182299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).