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

C28H48O2 — CID 54461890

IUPAC1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
SMILESCCCCCCCCOc1ccc(OCCCC2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C28H48O2/c1-3-5-7-8-9-11-23-29-27-19-21-28(22-20-27)30-24-12-14-26-17-15-25(16-18-26)13-10-6-4-2/h19-22,25-26H,3-18,23-24H2,1-2H3
InChIKeyXCEHCPKECZINFI-UHFFFAOYSA-N
MW416.69 g/mol
LogP8.97
Rot. Bonds17

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

1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene (PubChem CID 54461890) has the molecular formula C28H48O2 and a molecular weight of 416.69 g/mol. Its IUPAC name is 1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene.

Molecular Properties

Compound Name1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
PubChem CID54461890
Molecular FormulaC28H48O2
Molecular Weight416.69 g/mol
Exact Mass416.37
IUPAC Name1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
SMILESCCCCCCCCOc1ccc(OCCCC2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C28H48O2/c1-3-5-7-8-9-11-23-29-27-19-21-28(22-20-27)30-24-12-14-26-17-15-25(16-18-26)13-10-6-4-2/h19-22,25-26H,3-18,23-24H2,1-2H3
InChIKeyXCEHCPKECZINFI-UHFFFAOYSA-N
XLogP8.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837
1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene
CID 19739002
1-[3-(4-heptylcyclohexyl)propoxy]-4-[(4-propylcyclohexyl)methoxy]benzene
CID 19739250
1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739264
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-heptyl-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 57294543
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
1-ethyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739084
1-[3-(4-ethylcyclohexyl)propoxy]-4-[(4-hexylcyclohexyl)methoxy]benzene
CID 19738873

Frequently Asked Questions

What is the IUPAC name of 1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene?
The IUPAC name of 1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene (CID 54461890) is 1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene.
What is the SMILES notation for 1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene?
The canonical SMILES for 1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene is CCCCCCCCOc1ccc(OCCCC2CCC(CCCCC)CC2)cc1.
What is the InChIKey of 1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene?
The InChIKey is XCEHCPKECZINFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O2/c1-3-5-7-8-9-11-23-29-27-19-21-28(22-20-27)30-24-12-14-26-17-15-25(16-18-26)13-10-6-4-2/h19-22,25-26H,3-18,23-24H2,1-2H3.
What are the key properties of 1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene?
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene has a molecular weight of 416.69 g/mol, XLogP of 8.97, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene is sourced from PubChem (CID 54461890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).