1-octyl-4-(4-octylcyclohexyl)cyclohexane

C28H54 — CID 19850385

IUPAC1-octyl-4-(4-octylcyclohexyl)cyclohexane
SMILESCCCCCCCCC1CCC(C2CCC(CCCCCCCC)CC2)CC1
InChIInChI=1S/C28H54/c1-3-5-7-9-11-13-15-25-17-21-27(22-18-25)28-23-19-26(20-24-28)16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3
InChIKeyGWWOXYOTBFHACV-UHFFFAOYSA-N
MW390.74 g/mol
LogP10.10
Rot. Bonds15

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

1-octyl-4-(4-octylcyclohexyl)cyclohexane (PubChem CID 19850385) has the molecular formula C28H54 and a molecular weight of 390.74 g/mol. Its IUPAC name is 1-octyl-4-(4-octylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-octyl-4-(4-octylcyclohexyl)cyclohexane
PubChem CID19850385
Molecular FormulaC28H54
Molecular Weight390.74 g/mol
Exact Mass390.42
IUPAC Name1-octyl-4-(4-octylcyclohexyl)cyclohexane
SMILESCCCCCCCCC1CCC(C2CCC(CCCCCCCC)CC2)CC1
InChIInChI=1S/C28H54/c1-3-5-7-9-11-13-15-25-17-21-27(22-18-25)28-23-19-26(20-24-28)16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3
InChIKeyGWWOXYOTBFHACV-UHFFFAOYSA-N
XLogP10.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.74
LogP ≤ 510.10
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-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
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
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
octadecane;pentadecylcyclopropane
CID 173301851
1-cyclohexyl-4-nonylcyclohexane
CID 56627592
azane;hexylcyclopropane
CID 135322230

Frequently Asked Questions

What is the IUPAC name of 1-octyl-4-(4-octylcyclohexyl)cyclohexane?
The IUPAC name of 1-octyl-4-(4-octylcyclohexyl)cyclohexane (CID 19850385) is 1-octyl-4-(4-octylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-octyl-4-(4-octylcyclohexyl)cyclohexane?
The canonical SMILES for 1-octyl-4-(4-octylcyclohexyl)cyclohexane is CCCCCCCCC1CCC(C2CCC(CCCCCCCC)CC2)CC1.
What is the InChIKey of 1-octyl-4-(4-octylcyclohexyl)cyclohexane?
The InChIKey is GWWOXYOTBFHACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54/c1-3-5-7-9-11-13-15-25-17-21-27(22-18-25)28-23-19-26(20-24-28)16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3.
What are the key properties of 1-octyl-4-(4-octylcyclohexyl)cyclohexane?
1-octyl-4-(4-octylcyclohexyl)cyclohexane has a molecular weight of 390.74 g/mol, XLogP of 10.10, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-4-(4-octylcyclohexyl)cyclohexane is sourced from PubChem (CID 19850385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).