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

C22H36O — CID 19739084

IUPAC1-ethyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
SMILESCCCCCC1CCC(CCCOc2ccc(CC)cc2)CC1
InChIInChI=1S/C22H36O/c1-3-5-6-8-20-10-12-21(13-11-20)9-7-18-23-22-16-14-19(4-2)15-17-22/h14-17,20-21H,3-13,18H2,1-2H3
InChIKeyKCZBOTKVOCUSTI-UHFFFAOYSA-N
MW316.53 g/mol
LogP6.79
Rot. Bonds10

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

1-ethyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene (PubChem CID 19739084) has the molecular formula C22H36O and a molecular weight of 316.53 g/mol. Its IUPAC name is 1-ethyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene.

Molecular Properties

Compound Name1-ethyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
PubChem CID19739084
Molecular FormulaC22H36O
Molecular Weight316.53 g/mol
Exact Mass316.28
IUPAC Name1-ethyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
SMILESCCCCCC1CCC(CCCOc2ccc(CC)cc2)CC1
InChIInChI=1S/C22H36O/c1-3-5-6-8-20-10-12-21(13-11-20)9-7-18-23-22-16-14-19(4-2)15-17-22/h14-17,20-21H,3-13,18H2,1-2H3
InChIKeyKCZBOTKVOCUSTI-UHFFFAOYSA-N
XLogP6.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.53
LogP ≤ 56.79
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-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739264
1-heptyl-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 57294543
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-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54140175
1-[3-(4-heptylcyclohexyl)propoxy]-4-[(4-propylcyclohexyl)methoxy]benzene
CID 19739250
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
1-butoxy-4-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 67865149
1-[3-(4-ethylcyclohexyl)propoxy]-4-[(4-hexylcyclohexyl)methoxy]benzene
CID 19738873
1-butoxy-4-[[4-(4-pentylcyclohexyl)phenyl]methoxy]benzene
CID 54111085

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene?
The IUPAC name of 1-ethyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene (CID 19739084) is 1-ethyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene.
What is the SMILES notation for 1-ethyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene?
The canonical SMILES for 1-ethyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene is CCCCCC1CCC(CCCOc2ccc(CC)cc2)CC1.
What is the InChIKey of 1-ethyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene?
The InChIKey is KCZBOTKVOCUSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O/c1-3-5-6-8-20-10-12-21(13-11-20)9-7-18-23-22-16-14-19(4-2)15-17-22/h14-17,20-21H,3-13,18H2,1-2H3.
What are the key properties of 1-ethyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene?
1-ethyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene has a molecular weight of 316.53 g/mol, XLogP of 6.79, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene is sourced from PubChem (CID 19739084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).