4,5-bis(decoxycarbonyl)cyclohexane-1,2-dicarboxylic acid

C30H52O8 — CID 23443927

IUPAC4,5-bis(decoxycarbonyl)cyclohexane-1,2-dicarboxylic acid
SMILESCCCCCCCCCCOC(=O)C1CC(C(=O)O)C(C(=O)O)CC1C(=O)OCCCCCCCCCC
InChIInChI=1S/C30H52O8/c1-3-5-7-9-11-13-15-17-19-37-29(35)25-21-23(27(31)32)24(28(33)34)22-26(25)30(36)38-20-18-16-14-12-10-8-6-4-2/h23-26H,3-22H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyCYDNCXZLWGECSE-UHFFFAOYSA-N
MW540.74 g/mol
LogP6.78
Rot. Bonds22

About 4,5-bis(decoxycarbonyl)cyclohexane-1,2-dicarboxylic acid

4,5-bis(decoxycarbonyl)cyclohexane-1,2-dicarboxylic acid (PubChem CID 23443927) has the molecular formula C30H52O8 and a molecular weight of 540.74 g/mol. Its IUPAC name is 4,5-bis(decoxycarbonyl)cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4,5-bis(decoxycarbonyl)cyclohexane-1,2-dicarboxylic acid
PubChem CID23443927
Molecular FormulaC30H52O8
Molecular Weight540.74 g/mol
Exact Mass540.37
IUPAC Name4,5-bis(decoxycarbonyl)cyclohexane-1,2-dicarboxylic acid
SMILESCCCCCCCCCCOC(=O)C1CC(C(=O)O)C(C(=O)O)CC1C(=O)OCCCCCCCCCC
InChIInChI=1S/C30H52O8/c1-3-5-7-9-11-13-15-17-19-37-29(35)25-21-23(27(31)32)24(28(33)34)22-26(25)30(36)38-20-18-16-14-12-10-8-6-4-2/h23-26H,3-22H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyCYDNCXZLWGECSE-UHFFFAOYSA-N
XLogP6.78
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.74
LogP ≤ 56.78
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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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(decoxycarbonyl)cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 4,5-bis(decoxycarbonyl)cyclohexane-1,2-dicarboxylic acid (CID 23443927) is 4,5-bis(decoxycarbonyl)cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 4,5-bis(decoxycarbonyl)cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 4,5-bis(decoxycarbonyl)cyclohexane-1,2-dicarboxylic acid is CCCCCCCCCCOC(=O)C1CC(C(=O)O)C(C(=O)O)CC1C(=O)OCCCCCCCCCC.
What is the InChIKey of 4,5-bis(decoxycarbonyl)cyclohexane-1,2-dicarboxylic acid?
The InChIKey is CYDNCXZLWGECSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O8/c1-3-5-7-9-11-13-15-17-19-37-29(35)25-21-23(27(31)32)24(28(33)34)22-26(25)30(36)38-20-18-16-14-12-10-8-6-4-2/h23-26H,3-22H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 4,5-bis(decoxycarbonyl)cyclohexane-1,2-dicarboxylic acid?
4,5-bis(decoxycarbonyl)cyclohexane-1,2-dicarboxylic acid has a molecular weight of 540.74 g/mol, XLogP of 6.78, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(decoxycarbonyl)cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 23443927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).