cis-(2S,4S)-cyclohexane-1,1,2,4-tetracarboxylic acid

C10H12O8 — CID 123838414

IUPACcis-(2S,4S)-cyclohexane-1,1,2,4-tetracarboxylic acid
SMILESO=C(O)[C@H]1CCC(C(=O)O)(C(=O)O)[C@@H](C(=O)O)C1
InChIInChI=1S/C10H12O8/c11-6(12)4-1-2-10(8(15)16,9(17)18)5(3-4)7(13)14/h4-5H,1-3H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/t4-,5+/m0/s1
InChIKeyKVQXWDNOTUTGJD-CRCLSJGQSA-N
MW260.20 g/mol
LogP-0.27
Rot. Bonds4

About cis-(2S,4S)-cyclohexane-1,1,2,4-tetracarboxylic acid

cis-(2S,4S)-cyclohexane-1,1,2,4-tetracarboxylic acid (PubChem CID 123838414) has the molecular formula C10H12O8 and a molecular weight of 260.20 g/mol. Its IUPAC name is cis-(2S,4S)-cyclohexane-1,1,2,4-tetracarboxylic acid.

Molecular Properties

Compound Namecis-(2S,4S)-cyclohexane-1,1,2,4-tetracarboxylic acid
PubChem CID123838414
Molecular FormulaC10H12O8
Molecular Weight260.20 g/mol
Exact Mass260.05
IUPAC Namecis-(2S,4S)-cyclohexane-1,1,2,4-tetracarboxylic acid
SMILESO=C(O)[C@H]1CCC(C(=O)O)(C(=O)O)[C@@H](C(=O)O)C1
InChIInChI=1S/C10H12O8/c11-6(12)4-1-2-10(8(15)16,9(17)18)5(3-4)7(13)14/h4-5H,1-3H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/t4-,5+/m0/s1
InChIKeyKVQXWDNOTUTGJD-CRCLSJGQSA-N
XLogP-0.27
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
1,4,7,10,16,19-hexaoxacyclotetracosane-12,13,13,22-tetracarboxylic acid
CID 19822393
cyclohexane-1,3-dicarboxylic acid;hydrochloride
CID 66831314
1,2-diaminocyclohexane-1,4-dicarboxylic acid
CID 54492564
cyclohexane-1,4-dicarboxylic acid;cyclopentane-1,3-dicarboxylic acid
CID 161475893
cyclopropane-1,1,2-tricarboxylic acid;trihydrochloride
CID 66750138
1-chlorocyclohexane-1,4-dicarboxylic acid
CID 21417345
trans-(1S,3R)-4,4-dimethylcyclopentane-1,3-dicarboxylic acid
CID 130964910
cyclopentanecarboxylic acid
CID 18840
1,2-diethylcyclohexane-1,4-dicarboxylic acid
CID 67649283
1-azaspiro[2.4]heptane-5-carboxylic acid
CID 87945137
3,3-dihydroxycyclopentane-1-carboxylic acid
CID 67929383

Frequently Asked Questions

What is the IUPAC name of cis-(2S,4S)-cyclohexane-1,1,2,4-tetracarboxylic acid?
The IUPAC name of cis-(2S,4S)-cyclohexane-1,1,2,4-tetracarboxylic acid (CID 123838414) is cis-(2S,4S)-cyclohexane-1,1,2,4-tetracarboxylic acid.
What is the SMILES notation for cis-(2S,4S)-cyclohexane-1,1,2,4-tetracarboxylic acid?
The canonical SMILES for cis-(2S,4S)-cyclohexane-1,1,2,4-tetracarboxylic acid is O=C(O)[C@H]1CCC(C(=O)O)(C(=O)O)[C@@H](C(=O)O)C1.
What is the InChIKey of cis-(2S,4S)-cyclohexane-1,1,2,4-tetracarboxylic acid?
The InChIKey is KVQXWDNOTUTGJD-CRCLSJGQSA-N. The full InChI is InChI=1S/C10H12O8/c11-6(12)4-1-2-10(8(15)16,9(17)18)5(3-4)7(13)14/h4-5H,1-3H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/t4-,5+/m0/s1.
What are the key properties of cis-(2S,4S)-cyclohexane-1,1,2,4-tetracarboxylic acid?
cis-(2S,4S)-cyclohexane-1,1,2,4-tetracarboxylic acid has a molecular weight of 260.20 g/mol, XLogP of -0.27, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,4S)-cyclohexane-1,1,2,4-tetracarboxylic acid is sourced from PubChem (CID 123838414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).