4-[4-(4-butoxycarbonylcyclohexanecarbonyl)oxybutoxycarbonyl]cyclohexane-1-carboxylic acid

C24H38O8 — CID 118066352

IUPAC4-[4-(4-butoxycarbonylcyclohexanecarbonyl)oxybutoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCCCCOC(=O)C1CCC(C(=O)OCCCCOC(=O)C2CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C24H38O8/c1-2-3-14-30-22(27)19-10-12-20(13-11-19)24(29)32-16-5-4-15-31-23(28)18-8-6-17(7-9-18)21(25)26/h17-20H,2-16H2,1H3,(H,25,26)
InChIKeySROAJLGTEDJKLI-UHFFFAOYSA-N
MW454.56 g/mol
LogP3.89
Rot. Bonds12

About 4-[4-(4-butoxycarbonylcyclohexanecarbonyl)oxybutoxycarbonyl]cyclohexane-1-carboxylic acid

4-[4-(4-butoxycarbonylcyclohexanecarbonyl)oxybutoxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 118066352) has the molecular formula C24H38O8 and a molecular weight of 454.56 g/mol. Its IUPAC name is 4-[4-(4-butoxycarbonylcyclohexanecarbonyl)oxybutoxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(4-butoxycarbonylcyclohexanecarbonyl)oxybutoxycarbonyl]cyclohexane-1-carboxylic acid
PubChem CID118066352
Molecular FormulaC24H38O8
Molecular Weight454.56 g/mol
Exact Mass454.26
IUPAC Name4-[4-(4-butoxycarbonylcyclohexanecarbonyl)oxybutoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCCCCOC(=O)C1CCC(C(=O)OCCCCOC(=O)C2CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C24H38O8/c1-2-3-14-30-22(27)19-10-12-20(13-11-19)24(29)32-16-5-4-15-31-23(28)18-8-6-17(7-9-18)21(25)26/h17-20H,2-16H2,1H3,(H,25,26)
InChIKeySROAJLGTEDJKLI-UHFFFAOYSA-N
XLogP3.89
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983917
4-heptoxycarbonylcyclohexane-1-carboxylic acid
CID 66984396
4-tridecoxycarbonylcyclohexane-1-carboxylic acid
CID 141262604
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
butyl 4-carbonofluoridoylcyclohexane-1-carboxylate
CID 155468002
3,5-bis(nonoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23443930
4-O-propan-2-yl 1-O-undecyl cyclohexane-1,4-dicarboxylate
CID 90870155
4-O-propan-2-yl 1-O-tridecyl cyclohexane-1,4-dicarboxylate
CID 91412233
nonyl cyclopentanecarboxylate
CID 575427
1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 66984653

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-butoxycarbonylcyclohexanecarbonyl)oxybutoxycarbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-(4-butoxycarbonylcyclohexanecarbonyl)oxybutoxycarbonyl]cyclohexane-1-carboxylic acid (CID 118066352) is 4-[4-(4-butoxycarbonylcyclohexanecarbonyl)oxybutoxycarbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-(4-butoxycarbonylcyclohexanecarbonyl)oxybutoxycarbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-(4-butoxycarbonylcyclohexanecarbonyl)oxybutoxycarbonyl]cyclohexane-1-carboxylic acid is CCCCOC(=O)C1CCC(C(=O)OCCCCOC(=O)C2CCC(C(=O)O)CC2)CC1.
What is the InChIKey of 4-[4-(4-butoxycarbonylcyclohexanecarbonyl)oxybutoxycarbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is SROAJLGTEDJKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O8/c1-2-3-14-30-22(27)19-10-12-20(13-11-19)24(29)32-16-5-4-15-31-23(28)18-8-6-17(7-9-18)21(25)26/h17-20H,2-16H2,1H3,(H,25,26).
What are the key properties of 4-[4-(4-butoxycarbonylcyclohexanecarbonyl)oxybutoxycarbonyl]cyclohexane-1-carboxylic acid?
4-[4-(4-butoxycarbonylcyclohexanecarbonyl)oxybutoxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 454.56 g/mol, XLogP of 3.89, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-butoxycarbonylcyclohexanecarbonyl)oxybutoxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118066352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).