1-pentyl-4-[3-[3-(4-pentylcyclohexyl)propoxy]propyl]cyclohexane

C28H54O — CID 19738900

IUPAC1-pentyl-4-[3-[3-(4-pentylcyclohexyl)propoxy]propyl]cyclohexane
SMILESCCCCCC1CCC(CCCOCCCC2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C28H54O/c1-3-5-7-11-25-15-19-27(20-16-25)13-9-23-29-24-10-14-28-21-17-26(18-22-28)12-8-6-4-2/h25-28H,3-24H2,1-2H3
InChIKeyLMUUPKFHZPZKOW-UHFFFAOYSA-N
MW406.74 g/mol
LogP9.34
Rot. Bonds16

About 1-pentyl-4-[3-[3-(4-pentylcyclohexyl)propoxy]propyl]cyclohexane

1-pentyl-4-[3-[3-(4-pentylcyclohexyl)propoxy]propyl]cyclohexane (PubChem CID 19738900) has the molecular formula C28H54O and a molecular weight of 406.74 g/mol. Its IUPAC name is 1-pentyl-4-[3-[3-(4-pentylcyclohexyl)propoxy]propyl]cyclohexane.

Molecular Properties

Compound Name1-pentyl-4-[3-[3-(4-pentylcyclohexyl)propoxy]propyl]cyclohexane
PubChem CID19738900
Molecular FormulaC28H54O
Molecular Weight406.74 g/mol
Exact Mass406.42
IUPAC Name1-pentyl-4-[3-[3-(4-pentylcyclohexyl)propoxy]propyl]cyclohexane
SMILESCCCCCC1CCC(CCCOCCCC2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C28H54O/c1-3-5-7-11-25-15-19-27(20-16-25)13-9-23-29-24-10-14-28-21-17-26(18-22-28)12-8-6-4-2/h25-28H,3-24H2,1-2H3
InChIKeyLMUUPKFHZPZKOW-UHFFFAOYSA-N
XLogP9.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.74
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-pentyl-4-[3-[3-(4-pentylcyclohexyl)propoxy]propyl]cyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-4-[3-[3-(4-pentylcyclohexyl)propoxy]propyl]cyclohexane?
The IUPAC name of 1-pentyl-4-[3-[3-(4-pentylcyclohexyl)propoxy]propyl]cyclohexane (CID 19738900) is 1-pentyl-4-[3-[3-(4-pentylcyclohexyl)propoxy]propyl]cyclohexane.
What is the SMILES notation for 1-pentyl-4-[3-[3-(4-pentylcyclohexyl)propoxy]propyl]cyclohexane?
The canonical SMILES for 1-pentyl-4-[3-[3-(4-pentylcyclohexyl)propoxy]propyl]cyclohexane is CCCCCC1CCC(CCCOCCCC2CCC(CCCCC)CC2)CC1.
What is the InChIKey of 1-pentyl-4-[3-[3-(4-pentylcyclohexyl)propoxy]propyl]cyclohexane?
The InChIKey is LMUUPKFHZPZKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O/c1-3-5-7-11-25-15-19-27(20-16-25)13-9-23-29-24-10-14-28-21-17-26(18-22-28)12-8-6-4-2/h25-28H,3-24H2,1-2H3.
What are the key properties of 1-pentyl-4-[3-[3-(4-pentylcyclohexyl)propoxy]propyl]cyclohexane?
1-pentyl-4-[3-[3-(4-pentylcyclohexyl)propoxy]propyl]cyclohexane has a molecular weight of 406.74 g/mol, XLogP of 9.34, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-4-[3-[3-(4-pentylcyclohexyl)propoxy]propyl]cyclohexane is sourced from PubChem (CID 19738900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).