2-cyclohexyl-2-(4-pentylcyclohexyl)butanal

C21H38O — CID 88669348

IUPAC2-cyclohexyl-2-(4-pentylcyclohexyl)butanal
SMILESCCCCCC1CCC(C(C=O)(CC)C2CCCCC2)CC1
InChIInChI=1S/C21H38O/c1-3-5-7-10-18-13-15-20(16-14-18)21(4-2,17-22)19-11-8-6-9-12-19/h17-20H,3-16H2,1-2H3
InChIKeyRPBYOUHQWYLMSX-UHFFFAOYSA-N
MW306.53 g/mol
LogP6.55
Rot. Bonds8

About 2-cyclohexyl-2-(4-pentylcyclohexyl)butanal

2-cyclohexyl-2-(4-pentylcyclohexyl)butanal (PubChem CID 88669348) has the molecular formula C21H38O and a molecular weight of 306.53 g/mol. Its IUPAC name is 2-cyclohexyl-2-(4-pentylcyclohexyl)butanal.

Molecular Properties

Compound Name2-cyclohexyl-2-(4-pentylcyclohexyl)butanal
PubChem CID88669348
Molecular FormulaC21H38O
Molecular Weight306.53 g/mol
Exact Mass306.29
IUPAC Name2-cyclohexyl-2-(4-pentylcyclohexyl)butanal
SMILESCCCCCC1CCC(C(C=O)(CC)C2CCCCC2)CC1
InChIInChI=1S/C21H38O/c1-3-5-7-10-18-13-15-20(16-14-18)21(4-2,17-22)19-11-8-6-9-12-19/h17-20H,3-16H2,1-2H3
InChIKeyRPBYOUHQWYLMSX-UHFFFAOYSA-N
XLogP6.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.53
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-(4-pentylcyclohexyl)butanal?
The IUPAC name of 2-cyclohexyl-2-(4-pentylcyclohexyl)butanal (CID 88669348) is 2-cyclohexyl-2-(4-pentylcyclohexyl)butanal.
What is the SMILES notation for 2-cyclohexyl-2-(4-pentylcyclohexyl)butanal?
The canonical SMILES for 2-cyclohexyl-2-(4-pentylcyclohexyl)butanal is CCCCCC1CCC(C(C=O)(CC)C2CCCCC2)CC1.
What is the InChIKey of 2-cyclohexyl-2-(4-pentylcyclohexyl)butanal?
The InChIKey is RPBYOUHQWYLMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O/c1-3-5-7-10-18-13-15-20(16-14-18)21(4-2,17-22)19-11-8-6-9-12-19/h17-20H,3-16H2,1-2H3.
What are the key properties of 2-cyclohexyl-2-(4-pentylcyclohexyl)butanal?
2-cyclohexyl-2-(4-pentylcyclohexyl)butanal has a molecular weight of 306.53 g/mol, XLogP of 6.55, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-(4-pentylcyclohexyl)butanal is sourced from PubChem (CID 88669348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).