1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene

C22H36O2 — CID 19739002

IUPAC1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene
SMILESCCCCOc1ccc(OCCCC2CCC(CCC)CC2)cc1
InChIInChI=1S/C22H36O2/c1-3-5-17-23-21-13-15-22(16-14-21)24-18-6-8-20-11-9-19(7-4-2)10-12-20/h13-16,19-20H,3-12,17-18H2,1-2H3
InChIKeyPOEDPGQWNRQXCB-UHFFFAOYSA-N
MW332.53 g/mol
LogP6.63
Rot. Bonds11

About 1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene

1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene (PubChem CID 19739002) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is 1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene.

Molecular Properties

Compound Name1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene
PubChem CID19739002
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene
SMILESCCCCOc1ccc(OCCCC2CCC(CCC)CC2)cc1
InChIInChI=1S/C22H36O2/c1-3-5-17-23-21-13-15-22(16-14-21)24-18-6-8-20-11-9-19(7-4-2)10-12-20/h13-16,19-20H,3-12,17-18H2,1-2H3
InChIKeyPOEDPGQWNRQXCB-UHFFFAOYSA-N
XLogP6.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.63
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-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
1-[3-(4-heptylcyclohexyl)propoxy]-4-[(4-propylcyclohexyl)methoxy]benzene
CID 19739250
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837
1-ethyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739084
1-heptyl-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 57294543
1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739264
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
1-[3-(4-methylcyclohexyl)propoxy]-4-[4-[3-(4-methylcyclohexyl)propoxy]phenyl]benzene
CID 19738810
1-[3-(4-ethylcyclohexyl)propoxy]-4-[(4-hexylcyclohexyl)methoxy]benzene
CID 19738873
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
1-[3-(2-heptylcyclohexyl)propoxy]-4-[(4-propylcyclohexyl)methoxy]benzene
CID 57242235

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene?
The IUPAC name of 1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene (CID 19739002) is 1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene.
What is the SMILES notation for 1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene?
The canonical SMILES for 1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene is CCCCOc1ccc(OCCCC2CCC(CCC)CC2)cc1.
What is the InChIKey of 1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene?
The InChIKey is POEDPGQWNRQXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2/c1-3-5-17-23-21-13-15-22(16-14-21)24-18-6-8-20-11-9-19(7-4-2)10-12-20/h13-16,19-20H,3-12,17-18H2,1-2H3.
What are the key properties of 1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene?
1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene has a molecular weight of 332.53 g/mol, XLogP of 6.63, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene is sourced from PubChem (CID 19739002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).