2,5-bis(heptoxycarbonyl)cyclohexane-1-carboxylic acid

C23H40O6 — CID 66984693

IUPAC2,5-bis(heptoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCOC(=O)C1CCC(C(=O)OCCCCCCC)C(C(=O)O)C1
InChIInChI=1S/C23H40O6/c1-3-5-7-9-11-15-28-22(26)18-13-14-19(20(17-18)21(24)25)23(27)29-16-12-10-8-6-4-2/h18-20H,3-17H2,1-2H3,(H,24,25)
InChIKeyZWMKEOUOATZGEM-UHFFFAOYSA-N
MW412.57 g/mol
LogP5.13
Rot. Bonds15

About 2,5-bis(heptoxycarbonyl)cyclohexane-1-carboxylic acid

2,5-bis(heptoxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 66984693) has the molecular formula C23H40O6 and a molecular weight of 412.57 g/mol. Its IUPAC name is 2,5-bis(heptoxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,5-bis(heptoxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID66984693
Molecular FormulaC23H40O6
Molecular Weight412.57 g/mol
Exact Mass412.28
IUPAC Name2,5-bis(heptoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCOC(=O)C1CCC(C(=O)OCCCCCCC)C(C(=O)O)C1
InChIInChI=1S/C23H40O6/c1-3-5-7-9-11-15-28-22(26)18-13-14-19(20(17-18)21(24)25)23(27)29-16-12-10-8-6-4-2/h18-20H,3-17H2,1-2H3,(H,24,25)
InChIKeyZWMKEOUOATZGEM-UHFFFAOYSA-N
XLogP5.13
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.13
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

4-decoxycarbonylcyclohexane-1,3-dicarboxylic acid
CID 151166538
4-dodecoxycarbonylcyclohexane-1,3-dicarboxylic acid
CID 151137290
1-O,2-O-dibutyl 4-O-octadecyl cyclohexane-1,2,4-tricarboxylate
CID 151068653
4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid
CID 66984559
3-octoxycarbonylcyclohexane-1-carboxylic acid
CID 66983644
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
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

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(heptoxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2,5-bis(heptoxycarbonyl)cyclohexane-1-carboxylic acid (CID 66984693) is 2,5-bis(heptoxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,5-bis(heptoxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2,5-bis(heptoxycarbonyl)cyclohexane-1-carboxylic acid is CCCCCCCOC(=O)C1CCC(C(=O)OCCCCCCC)C(C(=O)O)C1.
What is the InChIKey of 2,5-bis(heptoxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is ZWMKEOUOATZGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O6/c1-3-5-7-9-11-15-28-22(26)18-13-14-19(20(17-18)21(24)25)23(27)29-16-12-10-8-6-4-2/h18-20H,3-17H2,1-2H3,(H,24,25).
What are the key properties of 2,5-bis(heptoxycarbonyl)cyclohexane-1-carboxylic acid?
2,5-bis(heptoxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 412.57 g/mol, XLogP of 5.13, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(heptoxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66984693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).