4-[4-[4-[4-(4-formylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane-1-carboxylic acid

C32H52O3 — CID 58462814

IUPAC4-[4-[4-[4-(4-formylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane-1-carboxylic acid
SMILESO=CC1CCC(C2CCC(C3CCC(C4CCC(C5CCC(C(=O)O)CC5)CC4)CC3)CC2)CC1
InChIInChI=1S/C32H52O3/c33-21-22-1-3-23(4-2-22)24-5-7-25(8-6-24)26-9-11-27(12-10-26)28-13-15-29(16-14-28)30-17-19-31(20-18-30)32(34)35/h21-31H,1-20H2,(H,34,35)
InChIKeyFEDZIONUSJLKOK-UHFFFAOYSA-N
MW484.77 g/mol
LogP8.30
Rot. Bonds6

About 4-[4-[4-[4-(4-formylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane-1-carboxylic acid

4-[4-[4-[4-(4-formylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane-1-carboxylic acid (PubChem CID 58462814) has the molecular formula C32H52O3 and a molecular weight of 484.77 g/mol. Its IUPAC name is 4-[4-[4-[4-(4-formylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-[4-(4-formylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane-1-carboxylic acid
PubChem CID58462814
Molecular FormulaC32H52O3
Molecular Weight484.77 g/mol
Exact Mass484.39
IUPAC Name4-[4-[4-[4-(4-formylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane-1-carboxylic acid
SMILESO=CC1CCC(C2CCC(C3CCC(C4CCC(C5CCC(C(=O)O)CC5)CC4)CC3)CC2)CC1
InChIInChI=1S/C32H52O3/c33-21-22-1-3-23(4-2-22)24-5-7-25(8-6-24)26-9-11-27(12-10-26)28-13-15-29(16-14-28)30-17-19-31(20-18-30)32(34)35/h21-31H,1-20H2,(H,34,35)
InChIKeyFEDZIONUSJLKOK-UHFFFAOYSA-N
XLogP8.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.77
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(4-formylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[4-[4-(4-formylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane-1-carboxylic acid (CID 58462814) is 4-[4-[4-[4-(4-formylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[4-[4-(4-formylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[4-[4-(4-formylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane-1-carboxylic acid is O=CC1CCC(C2CCC(C3CCC(C4CCC(C5CCC(C(=O)O)CC5)CC4)CC3)CC2)CC1.
What is the InChIKey of 4-[4-[4-[4-(4-formylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane-1-carboxylic acid?
The InChIKey is FEDZIONUSJLKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O3/c33-21-22-1-3-23(4-2-22)24-5-7-25(8-6-24)26-9-11-27(12-10-26)28-13-15-29(16-14-28)30-17-19-31(20-18-30)32(34)35/h21-31H,1-20H2,(H,34,35).
What are the key properties of 4-[4-[4-[4-(4-formylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane-1-carboxylic acid?
4-[4-[4-[4-(4-formylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane-1-carboxylic acid has a molecular weight of 484.77 g/mol, XLogP of 8.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(4-formylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58462814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).