2,4,5-tris(cyclohexyloxycarbonyl)cyclohexane-1-carboxylic acid

C28H42O8 — CID 23443958

IUPAC2,4,5-tris(cyclohexyloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CC(C(=O)OC2CCCCC2)C(C(=O)OC2CCCCC2)CC1C(=O)OC1CCCCC1
InChIInChI=1S/C28H42O8/c29-25(30)21-16-23(27(32)35-19-12-6-2-7-13-19)24(28(33)36-20-14-8-3-9-15-20)17-22(21)26(31)34-18-10-4-1-5-11-18/h18-24H,1-17H2,(H,29,30)
InChIKeyPESCOZKAVNCALA-UHFFFAOYSA-N
MW506.64 g/mol
LogP4.96
Rot. Bonds7

About 2,4,5-tris(cyclohexyloxycarbonyl)cyclohexane-1-carboxylic acid

2,4,5-tris(cyclohexyloxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 23443958) has the molecular formula C28H42O8 and a molecular weight of 506.64 g/mol. Its IUPAC name is 2,4,5-tris(cyclohexyloxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,4,5-tris(cyclohexyloxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID23443958
Molecular FormulaC28H42O8
Molecular Weight506.64 g/mol
Exact Mass506.29
IUPAC Name2,4,5-tris(cyclohexyloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CC(C(=O)OC2CCCCC2)C(C(=O)OC2CCCCC2)CC1C(=O)OC1CCCCC1
InChIInChI=1S/C28H42O8/c29-25(30)21-16-23(27(32)35-19-12-6-2-7-13-19)24(28(33)36-20-14-8-3-9-15-20)17-22(21)26(31)34-18-10-4-1-5-11-18/h18-24H,1-17H2,(H,29,30)
InChIKeyPESCOZKAVNCALA-UHFFFAOYSA-N
XLogP4.96
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

4-Ethoxycarbonylbicyclo[2.2.2]octane-2,3-dicarboxylic acid
CID 301136
Di-n-butyl 5-hydroxy-1,3-adamantanedicarboxylate
CID 12010645
2-Methyl-4-[[4-(3-methyl-2-bicyclo[2.2.2]octanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 18716723
2-[4-[2-[4-(2-Carboxycyclohexanecarbonyl)oxycyclohexyl]propan-2-yl]cyclohexyl]oxycarbonylcyclohexane-1-carboxylic acid
CID 20466055
3-(4-Butoxycarbonyl-2,4-dimethylhexanoyl)oxyadamantane-1-carboxylic acid
CID 20679954
6-[1-(3-Hydroxy-1-adamantyl)propoxycarbonyl]-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 20693885
2-Methyl-3-[3-methyl-1,4-bis[(2-methyl-2-adamantyl)oxy]-1,4-dioxobutan-2-yl]butanedioic acid
CID 20710369
1-O-[3-hydroxy-5-[2-(2-methoxypropan-2-yl)-5-methylcyclohexyl]oxycarbonyladamantane-1-carbonyl] 3-O-methyl 5-hydroxyadamantane-1,3-dicarboxylate
CID 22986462
6-[1-(3-Hydroxy-1-adamantyl)propoxycarbonyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 22986498
4,5-Bis(decoxycarbonyl)cyclohexane-1,2-dicarboxylic acid
CID 23443927
2,4,5-Tris(ethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23443942
3,4-Bis(8-methylnonoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23443948

Frequently Asked Questions

What is the IUPAC name of 2,4,5-tris(cyclohexyloxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2,4,5-tris(cyclohexyloxycarbonyl)cyclohexane-1-carboxylic acid (CID 23443958) is 2,4,5-tris(cyclohexyloxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,4,5-tris(cyclohexyloxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2,4,5-tris(cyclohexyloxycarbonyl)cyclohexane-1-carboxylic acid is O=C(O)C1CC(C(=O)OC2CCCCC2)C(C(=O)OC2CCCCC2)CC1C(=O)OC1CCCCC1.
What is the InChIKey of 2,4,5-tris(cyclohexyloxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is PESCOZKAVNCALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O8/c29-25(30)21-16-23(27(32)35-19-12-6-2-7-13-19)24(28(33)36-20-14-8-3-9-15-20)17-22(21)26(31)34-18-10-4-1-5-11-18/h18-24H,1-17H2,(H,29,30).
What are the key properties of 2,4,5-tris(cyclohexyloxycarbonyl)cyclohexane-1-carboxylic acid?
2,4,5-tris(cyclohexyloxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 506.64 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-tris(cyclohexyloxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 23443958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).