1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane

C32H60 — CID 54137563

IUPAC1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
SMILESCCCCCCCCCCC1CCC(C2CCC(C3CCC(CCCC)CC3)CC2)CC1
InChIInChI=1S/C32H60/c1-3-5-7-8-9-10-11-12-14-28-17-21-30(22-18-28)32-25-23-31(24-26-32)29-19-15-27(16-20-29)13-6-4-2/h27-32H,3-26H2,1-2H3
InChIKeyNYUBXGFEBBRIAW-UHFFFAOYSA-N
MW444.83 g/mol
LogP11.13
Rot. Bonds14

About 1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane

1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane (PubChem CID 54137563) has the molecular formula C32H60 and a molecular weight of 444.83 g/mol. Its IUPAC name is 1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
PubChem CID54137563
Molecular FormulaC32H60
Molecular Weight444.83 g/mol
Exact Mass444.47
IUPAC Name1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
SMILESCCCCCCCCCCC1CCC(C2CCC(C3CCC(CCCC)CC3)CC2)CC1
InChIInChI=1S/C32H60/c1-3-5-7-8-9-10-11-12-14-28-17-21-30(22-18-28)32-25-23-31(24-26-32)29-19-15-27(16-20-29)13-6-4-2/h27-32H,3-26H2,1-2H3
InChIKeyNYUBXGFEBBRIAW-UHFFFAOYSA-N
XLogP11.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.83
LogP ≤ 511.13
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-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
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-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane (CID 54137563) is 1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane is CCCCCCCCCCC1CCC(C2CCC(C3CCC(CCCC)CC3)CC2)CC1.
What is the InChIKey of 1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane?
The InChIKey is NYUBXGFEBBRIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60/c1-3-5-7-8-9-10-11-12-14-28-17-21-30(22-18-28)32-25-23-31(24-26-32)29-19-15-27(16-20-29)13-6-4-2/h27-32H,3-26H2,1-2H3.
What are the key properties of 1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane?
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane has a molecular weight of 444.83 g/mol, XLogP of 11.13, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 54137563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).