1-methyl-4-[4-(4-nonylcyclohexyl)cyclohexyl]cyclohexane

C28H52 — CID 54248901

IUPAC1-methyl-4-[4-(4-nonylcyclohexyl)cyclohexyl]cyclohexane
SMILESCCCCCCCCCC1CCC(C2CCC(C3CCC(C)CC3)CC2)CC1
InChIInChI=1S/C28H52/c1-3-4-5-6-7-8-9-10-24-13-17-26(18-14-24)28-21-19-27(20-22-28)25-15-11-23(2)12-16-25/h23-28H,3-22H2,1-2H3
InChIKeyQVHXUSMOPHLMAR-UHFFFAOYSA-N
MW388.72 g/mol
LogP9.57
Rot. Bonds10

About 1-methyl-4-[4-(4-nonylcyclohexyl)cyclohexyl]cyclohexane

1-methyl-4-[4-(4-nonylcyclohexyl)cyclohexyl]cyclohexane (PubChem CID 54248901) has the molecular formula C28H52 and a molecular weight of 388.72 g/mol. Its IUPAC name is 1-methyl-4-[4-(4-nonylcyclohexyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-methyl-4-[4-(4-nonylcyclohexyl)cyclohexyl]cyclohexane
PubChem CID54248901
Molecular FormulaC28H52
Molecular Weight388.72 g/mol
Exact Mass388.41
IUPAC Name1-methyl-4-[4-(4-nonylcyclohexyl)cyclohexyl]cyclohexane
SMILESCCCCCCCCCC1CCC(C2CCC(C3CCC(C)CC3)CC2)CC1
InChIInChI=1S/C28H52/c1-3-4-5-6-7-8-9-10-24-13-17-26(18-14-24)28-21-19-27(20-22-28)25-15-11-23(2)12-16-25/h23-28H,3-22H2,1-2H3
InChIKeyQVHXUSMOPHLMAR-UHFFFAOYSA-N
XLogP9.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.72
LogP ≤ 59.57
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-hexyl-4-(4-methylcyclohexyl)cyclohexane
CID 19850428
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
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
1,4-dihexylcyclohexane
CID 22947938
tetradecane;undecylcyclopropane
CID 173215670
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-methyl-4-[4-(4-nonylcyclohexyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-methyl-4-[4-(4-nonylcyclohexyl)cyclohexyl]cyclohexane (CID 54248901) is 1-methyl-4-[4-(4-nonylcyclohexyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-methyl-4-[4-(4-nonylcyclohexyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-methyl-4-[4-(4-nonylcyclohexyl)cyclohexyl]cyclohexane is CCCCCCCCCC1CCC(C2CCC(C3CCC(C)CC3)CC2)CC1.
What is the InChIKey of 1-methyl-4-[4-(4-nonylcyclohexyl)cyclohexyl]cyclohexane?
The InChIKey is QVHXUSMOPHLMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52/c1-3-4-5-6-7-8-9-10-24-13-17-26(18-14-24)28-21-19-27(20-22-28)25-15-11-23(2)12-16-25/h23-28H,3-22H2,1-2H3.
What are the key properties of 1-methyl-4-[4-(4-nonylcyclohexyl)cyclohexyl]cyclohexane?
1-methyl-4-[4-(4-nonylcyclohexyl)cyclohexyl]cyclohexane has a molecular weight of 388.72 g/mol, XLogP of 9.57, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(4-nonylcyclohexyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 54248901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).