4-(4,4-dicarboxycyclohexyl)cyclohexane-1,1-dicarboxylic acid

C16H22O8 — CID 69129361

IUPAC4-(4,4-dicarboxycyclohexyl)cyclohexane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCC(C2CCC(C(=O)O)(C(=O)O)CC2)CC1
InChIInChI=1S/C16H22O8/c17-11(18)15(12(19)20)5-1-9(2-6-15)10-3-7-16(8-4-10,13(21)22)14(23)24/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyCMVKWSAJXYEVQO-UHFFFAOYSA-N
MW342.34 g/mol
LogP1.68
Rot. Bonds5

About 4-(4,4-dicarboxycyclohexyl)cyclohexane-1,1-dicarboxylic acid

4-(4,4-dicarboxycyclohexyl)cyclohexane-1,1-dicarboxylic acid (PubChem CID 69129361) has the molecular formula C16H22O8 and a molecular weight of 342.34 g/mol. Its IUPAC name is 4-(4,4-dicarboxycyclohexyl)cyclohexane-1,1-dicarboxylic acid.

Molecular Properties

Compound Name4-(4,4-dicarboxycyclohexyl)cyclohexane-1,1-dicarboxylic acid
PubChem CID69129361
Molecular FormulaC16H22O8
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Name4-(4,4-dicarboxycyclohexyl)cyclohexane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCC(C2CCC(C(=O)O)(C(=O)O)CC2)CC1
InChIInChI=1S/C16H22O8/c17-11(18)15(12(19)20)5-1-9(2-6-15)10-3-7-16(8-4-10,13(21)22)14(23)24/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyCMVKWSAJXYEVQO-UHFFFAOYSA-N
XLogP1.68
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 51.68
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

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cis-(3S,4R)-3,4-dihydroxycyclohexane-1,1-dicarboxylic acid
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(3R)-3-aminocyclopentane-1,1-dicarboxylic acid
CID 54063246
(4-azanidylcyclohexyl)azanide;cyclobutane-1,1-dicarboxylic acid;platinum(2+)
CID 24812607
cadmium;cyclohexane-1,1-dicarboxylic acid
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CID 134612672

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dicarboxycyclohexyl)cyclohexane-1,1-dicarboxylic acid?
The IUPAC name of 4-(4,4-dicarboxycyclohexyl)cyclohexane-1,1-dicarboxylic acid (CID 69129361) is 4-(4,4-dicarboxycyclohexyl)cyclohexane-1,1-dicarboxylic acid.
What is the SMILES notation for 4-(4,4-dicarboxycyclohexyl)cyclohexane-1,1-dicarboxylic acid?
The canonical SMILES for 4-(4,4-dicarboxycyclohexyl)cyclohexane-1,1-dicarboxylic acid is O=C(O)C1(C(=O)O)CCC(C2CCC(C(=O)O)(C(=O)O)CC2)CC1.
What is the InChIKey of 4-(4,4-dicarboxycyclohexyl)cyclohexane-1,1-dicarboxylic acid?
The InChIKey is CMVKWSAJXYEVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O8/c17-11(18)15(12(19)20)5-1-9(2-6-15)10-3-7-16(8-4-10,13(21)22)14(23)24/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 4-(4,4-dicarboxycyclohexyl)cyclohexane-1,1-dicarboxylic acid?
4-(4,4-dicarboxycyclohexyl)cyclohexane-1,1-dicarboxylic acid has a molecular weight of 342.34 g/mol, XLogP of 1.68, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dicarboxycyclohexyl)cyclohexane-1,1-dicarboxylic acid is sourced from PubChem (CID 69129361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).