1-tert-butyl-4-(4-pentylcyclohexyl)cyclohexane;ethane

C23H46 — CID 164591345

IUPAC1-tert-butyl-4-(4-pentylcyclohexyl)cyclohexane;ethane
SMILESCC.CCCCCC1CCC(C2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C21H40.C2H6/c1-5-6-7-8-17-9-11-18(12-10-17)19-13-15-20(16-14-19)21(2,3)4;1-2/h17-20H,5-16H2,1-4H3;1-2H3
InChIKeyDKYHMBGTEKBACE-UHFFFAOYSA-N
MW322.62 g/mol
LogP8.25
Rot. Bonds5

About 1-tert-butyl-4-(4-pentylcyclohexyl)cyclohexane;ethane

1-tert-butyl-4-(4-pentylcyclohexyl)cyclohexane;ethane (PubChem CID 164591345) has the molecular formula C23H46 and a molecular weight of 322.62 g/mol. Its IUPAC name is 1-tert-butyl-4-(4-pentylcyclohexyl)cyclohexane;ethane.

Molecular Properties

Compound Name1-tert-butyl-4-(4-pentylcyclohexyl)cyclohexane;ethane
PubChem CID164591345
Molecular FormulaC23H46
Molecular Weight322.62 g/mol
Exact Mass322.36
IUPAC Name1-tert-butyl-4-(4-pentylcyclohexyl)cyclohexane;ethane
SMILESCC.CCCCCC1CCC(C2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C21H40.C2H6/c1-5-6-7-8-17-9-11-18(12-10-17)19-13-15-20(16-14-19)21(2,3)4;1-2/h17-20H,5-16H2,1-4H3;1-2H3
InChIKeyDKYHMBGTEKBACE-UHFFFAOYSA-N
XLogP8.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.62
LogP ≤ 58.25
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-tert-butyl-4-tetradecylcyclohexane
CID 71420445
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-[2-(4-tert-butylcyclohexyl)ethyl]-4-nonylcyclotetradecane
CID 58552788
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
ethane;1-ethyl-4-(4-pentylcyclohexyl)cyclohexane;methane
CID 164590716
1-hexyl-4-(4-propylcyclohexyl)cyclohexane
CID 19850461
hexane;pentylcyclopropane
CID 159592467
4-(4-pentylcyclohexyl)cyclohexan-1-amine
CID 86168777
1-methyl-4-[4-(4-nonylcyclohexyl)cyclohexyl]cyclohexane
CID 54248901
1-hexyl-4-(4-methylcyclohexyl)cyclohexane
CID 19850428

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(4-pentylcyclohexyl)cyclohexane;ethane?
The IUPAC name of 1-tert-butyl-4-(4-pentylcyclohexyl)cyclohexane;ethane (CID 164591345) is 1-tert-butyl-4-(4-pentylcyclohexyl)cyclohexane;ethane.
What is the SMILES notation for 1-tert-butyl-4-(4-pentylcyclohexyl)cyclohexane;ethane?
The canonical SMILES for 1-tert-butyl-4-(4-pentylcyclohexyl)cyclohexane;ethane is CC.CCCCCC1CCC(C2CCC(C(C)(C)C)CC2)CC1.
What is the InChIKey of 1-tert-butyl-4-(4-pentylcyclohexyl)cyclohexane;ethane?
The InChIKey is DKYHMBGTEKBACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40.C2H6/c1-5-6-7-8-17-9-11-18(12-10-17)19-13-15-20(16-14-19)21(2,3)4;1-2/h17-20H,5-16H2,1-4H3;1-2H3.
What are the key properties of 1-tert-butyl-4-(4-pentylcyclohexyl)cyclohexane;ethane?
1-tert-butyl-4-(4-pentylcyclohexyl)cyclohexane;ethane has a molecular weight of 322.62 g/mol, XLogP of 8.25, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(4-pentylcyclohexyl)cyclohexane;ethane is sourced from PubChem (CID 164591345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).