3,5-bis(nonoxycarbonyl)cyclohexane-1-carboxylic acid

C27H48O6 — CID 23443930

IUPAC3,5-bis(nonoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCCOC(=O)C1CC(C(=O)O)CC(C(=O)OCCCCCCCCC)C1
InChIInChI=1S/C27H48O6/c1-3-5-7-9-11-13-15-17-32-26(30)23-19-22(25(28)29)20-24(21-23)27(31)33-18-16-14-12-10-8-6-4-2/h22-24H,3-21H2,1-2H3,(H,28,29)
InChIKeyCQRIWLFAHVHFGK-UHFFFAOYSA-N
MW468.68 g/mol
LogP6.69
Rot. Bonds19

About 3,5-bis(nonoxycarbonyl)cyclohexane-1-carboxylic acid

3,5-bis(nonoxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 23443930) has the molecular formula C27H48O6 and a molecular weight of 468.68 g/mol. Its IUPAC name is 3,5-bis(nonoxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3,5-bis(nonoxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID23443930
Molecular FormulaC27H48O6
Molecular Weight468.68 g/mol
Exact Mass468.35
IUPAC Name3,5-bis(nonoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCCOC(=O)C1CC(C(=O)O)CC(C(=O)OCCCCCCCCC)C1
InChIInChI=1S/C27H48O6/c1-3-5-7-9-11-13-15-17-32-26(30)23-19-22(25(28)29)20-24(21-23)27(31)33-18-16-14-12-10-8-6-4-2/h22-24H,3-21H2,1-2H3,(H,28,29)
InChIKeyCQRIWLFAHVHFGK-UHFFFAOYSA-N
XLogP6.69
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-octoxycarbonylcyclohexane-1-carboxylic acid
CID 66983644
4-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983917
4-heptoxycarbonylcyclohexane-1-carboxylic acid
CID 66984396
4-tridecoxycarbonylcyclohexane-1-carboxylic acid
CID 141262604
3-dodecoxycarbonylcyclohexane-1-carboxylic acid;ethane-1,2-diol
CID 66984416
3-O-heptyl 1-O-undecyl cyclohexane-1,3-dicarboxylate
CID 91536693
3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90979250
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate
CID 66983365
3-O-butyl 1-O-octyl cyclohexane-1,3-dicarboxylate
CID 66983586
4-decoxycarbonylcyclohexane-1,3-dicarboxylic acid
CID 151166538

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(nonoxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3,5-bis(nonoxycarbonyl)cyclohexane-1-carboxylic acid (CID 23443930) is 3,5-bis(nonoxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3,5-bis(nonoxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3,5-bis(nonoxycarbonyl)cyclohexane-1-carboxylic acid is CCCCCCCCCOC(=O)C1CC(C(=O)O)CC(C(=O)OCCCCCCCCC)C1.
What is the InChIKey of 3,5-bis(nonoxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is CQRIWLFAHVHFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O6/c1-3-5-7-9-11-13-15-17-32-26(30)23-19-22(25(28)29)20-24(21-23)27(31)33-18-16-14-12-10-8-6-4-2/h22-24H,3-21H2,1-2H3,(H,28,29).
What are the key properties of 3,5-bis(nonoxycarbonyl)cyclohexane-1-carboxylic acid?
3,5-bis(nonoxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 468.68 g/mol, XLogP of 6.69, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(nonoxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 23443930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).