1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene

C28H48O — CID 19739264

IUPAC1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
SMILESCCCCCCCCc1ccc(OCCCC2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C28H48O/c1-3-5-7-8-9-11-14-26-20-22-28(23-21-26)29-24-12-15-27-18-16-25(17-19-27)13-10-6-4-2/h20-23,25,27H,3-19,24H2,1-2H3
InChIKeyUCPZOJYMBBHKFJ-UHFFFAOYSA-N
MW400.69 g/mol
LogP9.14
Rot. Bonds16

About 1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene

1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene (PubChem CID 19739264) has the molecular formula C28H48O and a molecular weight of 400.69 g/mol. Its IUPAC name is 1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene.

Molecular Properties

Compound Name1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
PubChem CID19739264
Molecular FormulaC28H48O
Molecular Weight400.69 g/mol
Exact Mass400.37
IUPAC Name1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
SMILESCCCCCCCCc1ccc(OCCCC2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C28H48O/c1-3-5-7-8-9-11-14-26-20-22-28(23-21-26)29-24-12-15-27-18-16-25(17-19-27)13-10-6-4-2/h20-23,25,27H,3-19,24H2,1-2H3
InChIKeyUCPZOJYMBBHKFJ-UHFFFAOYSA-N
XLogP9.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.69
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-heptyl-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 57294543
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54140175
1-ethyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739084
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837
2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
CID 19739016
2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine
CID 19738955
1-butoxy-4-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 67865149
5-pentyl-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine
CID 19739185
5-butyl-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]pyridine
CID 19738977
2-[4-(11-cyclopropylundecoxy)phenyl]-5-octylpyridine
CID 14474661

Frequently Asked Questions

What is the IUPAC name of 1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene?
The IUPAC name of 1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene (CID 19739264) is 1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene.
What is the SMILES notation for 1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene?
The canonical SMILES for 1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene is CCCCCCCCc1ccc(OCCCC2CCC(CCCCC)CC2)cc1.
What is the InChIKey of 1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene?
The InChIKey is UCPZOJYMBBHKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O/c1-3-5-7-8-9-11-14-26-20-22-28(23-21-26)29-24-12-15-27-18-16-25(17-19-27)13-10-6-4-2/h20-23,25,27H,3-19,24H2,1-2H3.
What are the key properties of 1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene?
1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene has a molecular weight of 400.69 g/mol, XLogP of 9.14, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene is sourced from PubChem (CID 19739264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).