4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid

C24H40O8 — CID 66984559

IUPAC4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid
SMILESCCCCCCCOC(=O)C1CC(C(=O)OCCCCCCC)C(C(=O)O)CC1C(=O)O
InChIInChI=1S/C24H40O8/c1-3-5-7-9-11-13-31-23(29)19-16-20(18(22(27)28)15-17(19)21(25)26)24(30)32-14-12-10-8-6-4-2/h17-20H,3-16H2,1-2H3,(H,25,26)(H,27,28)
InChIKeySRZJORGVOMSCAA-UHFFFAOYSA-N
MW456.58 g/mol
LogP4.44
Rot. Bonds16

About 4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid

4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid (PubChem CID 66984559) has the molecular formula C24H40O8 and a molecular weight of 456.58 g/mol. Its IUPAC name is 4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid
PubChem CID66984559
Molecular FormulaC24H40O8
Molecular Weight456.58 g/mol
Exact Mass456.27
IUPAC Name4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid
SMILESCCCCCCCOC(=O)C1CC(C(=O)OCCCCCCC)C(C(=O)O)CC1C(=O)O
InChIInChI=1S/C24H40O8/c1-3-5-7-9-11-13-31-23(29)19-16-20(18(22(27)28)15-17(19)21(25)26)24(30)32-14-12-10-8-6-4-2/h17-20H,3-16H2,1-2H3,(H,25,26)(H,27,28)
InChIKeySRZJORGVOMSCAA-UHFFFAOYSA-N
XLogP4.44
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
2,5-bis(heptoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984693
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
6-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472499
6-decoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472503
6-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69473502
6-octoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69471913
2,3-bis(hexoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984817
2,3-bis(heptoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984548
2,4,5-tris(9-methyldecoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984685
2,4,5-tris(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23444148

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid?
The IUPAC name of 4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid (CID 66984559) is 4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid.
What is the SMILES notation for 4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid?
The canonical SMILES for 4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid is CCCCCCCOC(=O)C1CC(C(=O)OCCCCCCC)C(C(=O)O)CC1C(=O)O.
What is the InChIKey of 4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid?
The InChIKey is SRZJORGVOMSCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O8/c1-3-5-7-9-11-13-31-23(29)19-16-20(18(22(27)28)15-17(19)21(25)26)24(30)32-14-12-10-8-6-4-2/h17-20H,3-16H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid?
4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid has a molecular weight of 456.58 g/mol, XLogP of 4.44, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid is sourced from PubChem (CID 66984559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).