1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane

C31H58 — CID 54222388

IUPAC1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
SMILESCCCCCCCCC1CCC(C2CCC(C3CCC(CCCCC)CC3)CC2)CC1
InChIInChI=1S/C31H58/c1-3-5-7-8-9-11-13-27-16-20-29(21-17-27)31-24-22-30(23-25-31)28-18-14-26(15-19-28)12-10-6-4-2/h26-31H,3-25H2,1-2H3
InChIKeyQDMPHXFIPHMZJE-UHFFFAOYSA-N
MW430.81 g/mol
LogP10.74
Rot. Bonds13

About 1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane

1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane (PubChem CID 54222388) has the molecular formula C31H58 and a molecular weight of 430.81 g/mol. Its IUPAC name is 1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
PubChem CID54222388
Molecular FormulaC31H58
Molecular Weight430.81 g/mol
Exact Mass430.45
IUPAC Name1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
SMILESCCCCCCCCC1CCC(C2CCC(C3CCC(CCCCC)CC3)CC2)CC1
InChIInChI=1S/C31H58/c1-3-5-7-8-9-11-13-27-16-20-29(21-17-27)31-24-22-30(23-25-31)28-18-14-26(15-19-28)12-10-6-4-2/h26-31H,3-25H2,1-2H3
InChIKeyQDMPHXFIPHMZJE-UHFFFAOYSA-N
XLogP10.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.81
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
1-hexyl-4-(4-propylcyclohexyl)cyclohexane
CID 19850461
1-methyl-4-[4-(4-nonylcyclohexyl)cyclohexyl]cyclohexane
CID 54248901
1-hexyl-4-(4-methylcyclohexyl)cyclohexane
CID 19850428
tetradecane;undecylcyclopropane
CID 173215670
1,4-dihexylcyclohexane
CID 22947938
octadecane;pentadecylcyclopropane
CID 173301851
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
1-cyclohexyl-4-nonylcyclohexane
CID 56627592
azane;hexylcyclopropane
CID 135322230

Frequently Asked Questions

What is the IUPAC name of 1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane?
The IUPAC name of 1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane (CID 54222388) is 1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane?
The canonical SMILES for 1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane is CCCCCCCCC1CCC(C2CCC(C3CCC(CCCCC)CC3)CC2)CC1.
What is the InChIKey of 1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane?
The InChIKey is QDMPHXFIPHMZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58/c1-3-5-7-8-9-11-13-27-16-20-29(21-17-27)31-24-22-30(23-25-31)28-18-14-26(15-19-28)12-10-6-4-2/h26-31H,3-25H2,1-2H3.
What are the key properties of 1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane?
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane has a molecular weight of 430.81 g/mol, XLogP of 10.74, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane is sourced from PubChem (CID 54222388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).