1-pentyl-4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzene

C29H48O — CID 19739235

IUPAC1-pentyl-4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzene
SMILESCCCCCc1ccc(C2CCC(OCCCC3CCC(CCC)CC3)CC2)cc1
InChIInChI=1S/C29H48O/c1-3-5-6-9-25-15-17-27(18-16-25)28-19-21-29(22-20-28)30-23-7-10-26-13-11-24(8-4-2)12-14-26/h15-18,24,26,28-29H,3-14,19-23H2,1-2H3
InChIKeySBYVOCBLXGDDDQ-UHFFFAOYSA-N
MW412.70 g/mol
LogP8.85
Rot. Bonds12

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

1-pentyl-4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzene (PubChem CID 19739235) has the molecular formula C29H48O and a molecular weight of 412.70 g/mol. Its IUPAC name is 1-pentyl-4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzene.

Molecular Properties

Compound Name1-pentyl-4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzene
PubChem CID19739235
Molecular FormulaC29H48O
Molecular Weight412.70 g/mol
Exact Mass412.37
IUPAC Name1-pentyl-4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzene
SMILESCCCCCc1ccc(C2CCC(OCCCC3CCC(CCC)CC3)CC2)cc1
InChIInChI=1S/C29H48O/c1-3-5-6-9-25-15-17-27(18-16-25)28-19-21-29(22-20-28)30-23-7-10-26-13-11-24(8-4-2)12-14-26/h15-18,24,26,28-29H,3-14,19-23H2,1-2H3
InChIKeySBYVOCBLXGDDDQ-UHFFFAOYSA-N
XLogP8.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.70
LogP ≤ 58.85
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-[4-[3-(4-nonylcyclohexyl)propoxy]cyclohexyl]benzene
CID 19739262
1-[4-[3-(4-hexylcyclohexyl)propoxy]cyclohexyl]-4-pentylbenzene
CID 19738829
1-[4-[3-(4-octylcyclohexyl)propoxy]cyclohexyl]-4-propylbenzene
CID 19739098
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 20539381
1-pentyl-4-[4-(4-propylcyclohexyl)phenoxy]benzene
CID 20677014
1-heptyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20538951
1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20539243
1-hexyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539240
1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20539325
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062
1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539025

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzene?
The IUPAC name of 1-pentyl-4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzene (CID 19739235) is 1-pentyl-4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzene.
What is the SMILES notation for 1-pentyl-4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzene?
The canonical SMILES for 1-pentyl-4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzene is CCCCCc1ccc(C2CCC(OCCCC3CCC(CCC)CC3)CC2)cc1.
What is the InChIKey of 1-pentyl-4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzene?
The InChIKey is SBYVOCBLXGDDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O/c1-3-5-6-9-25-15-17-27(18-16-25)28-19-21-29(22-20-28)30-23-7-10-26-13-11-24(8-4-2)12-14-26/h15-18,24,26,28-29H,3-14,19-23H2,1-2H3.
What are the key properties of 1-pentyl-4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzene?
1-pentyl-4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzene has a molecular weight of 412.70 g/mol, XLogP of 8.85, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzene is sourced from PubChem (CID 19739235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).