2-[3-(2-carboxycyclohexanecarbonyl)oxycarbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid

C24H32O10 — CID 155369817

IUPAC2-[3-(2-carboxycyclohexanecarbonyl)oxycarbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid
SMILESO=C(OC(=O)C1CCCCC1C(=O)O)C1CCCC(C(=O)OC(=O)C2CCCCC2C(=O)O)C1
InChIInChI=1S/C24H32O10/c25-19(26)15-8-1-3-10-17(15)23(31)33-21(29)13-6-5-7-14(12-13)22(30)34-24(32)18-11-4-2-9-16(18)20(27)28/h13-18H,1-12H2,(H,25,26)(H,27,28)
InChIKeyTZQCQWBOTFOKDI-UHFFFAOYSA-N
MW480.51 g/mol
LogP2.71
Rot. Bonds6

About 2-[3-(2-carboxycyclohexanecarbonyl)oxycarbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid

2-[3-(2-carboxycyclohexanecarbonyl)oxycarbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 155369817) has the molecular formula C24H32O10 and a molecular weight of 480.51 g/mol. Its IUPAC name is 2-[3-(2-carboxycyclohexanecarbonyl)oxycarbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2-carboxycyclohexanecarbonyl)oxycarbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid
PubChem CID155369817
Molecular FormulaC24H32O10
Molecular Weight480.51 g/mol
Exact Mass480.20
IUPAC Name2-[3-(2-carboxycyclohexanecarbonyl)oxycarbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid
SMILESO=C(OC(=O)C1CCCCC1C(=O)O)C1CCCC(C(=O)OC(=O)C2CCCCC2C(=O)O)C1
InChIInChI=1S/C24H32O10/c25-19(26)15-8-1-3-10-17(15)23(31)33-21(29)13-6-5-7-14(12-13)22(30)34-24(32)18-11-4-2-9-16(18)20(27)28/h13-18H,1-12H2,(H,25,26)(H,27,28)
InChIKeyTZQCQWBOTFOKDI-UHFFFAOYSA-N
XLogP2.71
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[4,5-dicarboxy-2-(2,4,5-tricarboxycycloheptanecarbonyl)oxycarbonylcycloheptanecarbonyl]oxycarbonylcycloheptane-1,2,4-tricarboxylic acid
CID 178076206
cis-[(1R,3S)-3-methylcyclohexanecarbonyl] (1S,3R)-3-methylcyclohexane-1-carboxylate
CID 98119844
cyclohexane-1,3-dicarboxylic acid;hydrochloride
CID 66831314
2-sulfanyloxycarbonylcyclohexane-1-carboxylic acid
CID 150374950
2-phosphanyloxycarbonylcyclohexane-1-carboxylic acid
CID 126683048
trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid;hydrochloride
CID 70535628
cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 7052272
(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
4-methoxycarbonylcyclohexane-1,2-dicarboxylic acid
CID 23443945
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
cis-(1S,3R)-3-methoxycarbonylcyclopentane-1-carboxylic acid
CID 10888375
cis-[(1R,3R)-3-methoxycyclohexanecarbonyl] (1S,3R)-3-methoxycyclohexane-1-carboxylate
CID 125113199

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-carboxycyclohexanecarbonyl)oxycarbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[3-(2-carboxycyclohexanecarbonyl)oxycarbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid (CID 155369817) is 2-[3-(2-carboxycyclohexanecarbonyl)oxycarbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(2-carboxycyclohexanecarbonyl)oxycarbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[3-(2-carboxycyclohexanecarbonyl)oxycarbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid is O=C(OC(=O)C1CCCCC1C(=O)O)C1CCCC(C(=O)OC(=O)C2CCCCC2C(=O)O)C1.
What is the InChIKey of 2-[3-(2-carboxycyclohexanecarbonyl)oxycarbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is TZQCQWBOTFOKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O10/c25-19(26)15-8-1-3-10-17(15)23(31)33-21(29)13-6-5-7-14(12-13)22(30)34-24(32)18-11-4-2-9-16(18)20(27)28/h13-18H,1-12H2,(H,25,26)(H,27,28).
What are the key properties of 2-[3-(2-carboxycyclohexanecarbonyl)oxycarbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid?
2-[3-(2-carboxycyclohexanecarbonyl)oxycarbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 480.51 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-carboxycyclohexanecarbonyl)oxycarbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 155369817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).