2,3-bis(hexoxycarbonyl)cyclohexane-1-carboxylic acid

C21H36O6 — CID 66984817

IUPAC2,3-bis(hexoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCOC(=O)C1CCCC(C(=O)O)C1C(=O)OCCCCCC
InChIInChI=1S/C21H36O6/c1-3-5-7-9-14-26-20(24)17-13-11-12-16(19(22)23)18(17)21(25)27-15-10-8-6-4-2/h16-18H,3-15H2,1-2H3,(H,22,23)
InChIKeyOHIQMJSJLFESEG-UHFFFAOYSA-N
MW384.51 g/mol
LogP4.35
Rot. Bonds13

About 2,3-bis(hexoxycarbonyl)cyclohexane-1-carboxylic acid

2,3-bis(hexoxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 66984817) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is 2,3-bis(hexoxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,3-bis(hexoxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID66984817
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Name2,3-bis(hexoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCOC(=O)C1CCCC(C(=O)O)C1C(=O)OCCCCCC
InChIInChI=1S/C21H36O6/c1-3-5-7-9-14-26-20(24)17-13-11-12-16(19(22)23)18(17)21(25)27-15-10-8-6-4-2/h16-18H,3-15H2,1-2H3,(H,22,23)
InChIKeyOHIQMJSJLFESEG-UHFFFAOYSA-N
XLogP4.35
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 54.35
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

2,3-bis(heptoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984548
2-methyl-6-pentoxycarbonylcyclohexane-1-carboxylic acid
CID 142429288
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid
CID 66984559
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 69474239
dioctyl 3,4-dimethylcyclohexane-1,2-dicarboxylate
CID 66938215
3-octoxycarbonylcyclohexane-1-carboxylic acid
CID 66983644
4-decoxycarbonylcyclohexane-1,3-dicarboxylic acid
CID 151166538
4-dodecoxycarbonylcyclohexane-1,3-dicarboxylic acid
CID 151137290
2-O-(2-hydroxyethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66983200

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(hexoxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2,3-bis(hexoxycarbonyl)cyclohexane-1-carboxylic acid (CID 66984817) is 2,3-bis(hexoxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,3-bis(hexoxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2,3-bis(hexoxycarbonyl)cyclohexane-1-carboxylic acid is CCCCCCOC(=O)C1CCCC(C(=O)O)C1C(=O)OCCCCCC.
What is the InChIKey of 2,3-bis(hexoxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is OHIQMJSJLFESEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O6/c1-3-5-7-9-14-26-20(24)17-13-11-12-16(19(22)23)18(17)21(25)27-15-10-8-6-4-2/h16-18H,3-15H2,1-2H3,(H,22,23).
What are the key properties of 2,3-bis(hexoxycarbonyl)cyclohexane-1-carboxylic acid?
2,3-bis(hexoxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 384.51 g/mol, XLogP of 4.35, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(hexoxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66984817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).