1-tert-butyl-4-[11-[11-(4-tert-butylcyclohexyl)undecylsulfanyl]undecyl]cyclohexane

C42H82S — CID 141375920

IUPAC1-tert-butyl-4-[11-[11-(4-tert-butylcyclohexyl)undecylsulfanyl]undecyl]cyclohexane
SMILESCC(C)(C)C1CCC(CCCCCCCCCCCSCCCCCCCCCCCC2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C42H82S/c1-41(2,3)39-31-27-37(28-32-39)25-21-17-13-9-7-11-15-19-23-35-43-36-24-20-16-12-8-10-14-18-22-26-38-29-33-40(34-30-38)42(4,5)6/h37-40H,7-36H2,1-6H3
InChIKeyXNYYLKYQCBPFFM-UHFFFAOYSA-N
MW619.19 g/mol
LogP15.23
Rot. Bonds24

About 1-tert-butyl-4-[11-[11-(4-tert-butylcyclohexyl)undecylsulfanyl]undecyl]cyclohexane

1-tert-butyl-4-[11-[11-(4-tert-butylcyclohexyl)undecylsulfanyl]undecyl]cyclohexane (PubChem CID 141375920) has the molecular formula C42H82S and a molecular weight of 619.19 g/mol. Its IUPAC name is 1-tert-butyl-4-[11-[11-(4-tert-butylcyclohexyl)undecylsulfanyl]undecyl]cyclohexane.

Molecular Properties

Compound Name1-tert-butyl-4-[11-[11-(4-tert-butylcyclohexyl)undecylsulfanyl]undecyl]cyclohexane
PubChem CID141375920
Molecular FormulaC42H82S
Molecular Weight619.19 g/mol
Exact Mass618.61
IUPAC Name1-tert-butyl-4-[11-[11-(4-tert-butylcyclohexyl)undecylsulfanyl]undecyl]cyclohexane
SMILESCC(C)(C)C1CCC(CCCCCCCCCCCSCCCCCCCCCCCC2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C42H82S/c1-41(2,3)39-31-27-37(28-32-39)25-21-17-13-9-7-11-15-19-23-35-43-36-24-20-16-12-8-10-14-18-22-26-38-29-33-40(34-30-38)42(4,5)6/h37-40H,7-36H2,1-6H3
InChIKeyXNYYLKYQCBPFFM-UHFFFAOYSA-N
XLogP15.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.19
LogP ≤ 515.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[2-(4-tert-butylcyclohexyl)ethyl]-4-nonylcyclotetradecane
CID 58552788
N-tert-butyl-4-(4-tert-butylcyclohexyl)butan-1-amine
CID 104575984
1-tert-butyl-4-(4-pentylcyclohexyl)cyclohexane;ethane
CID 164591345
1-tert-butyl-4-[(4-tert-butylcyclohexyl)methyl]cyclohexane
CID 59934768
12-(3-propan-2-yloxypropylsulfanyl)dodecylcyclohexane
CID 170688887
1-(2-bromoethyl)-4-tert-butylcyclohexane
CID 22929646
(4-tert-butylcyclohexyl)methanamine;hydrochloride
CID 12568254
2-heptylsulfanylethylcyclohexane
CID 557257
5-cyclobutylpentylcyclobutane
CID 173228999
(4-tert-butylcycloheptyl)methanamine
CID 65089670
1-dodecyl-4-pentadecylcyclohexane
CID 123560684

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[11-[11-(4-tert-butylcyclohexyl)undecylsulfanyl]undecyl]cyclohexane?
The IUPAC name of 1-tert-butyl-4-[11-[11-(4-tert-butylcyclohexyl)undecylsulfanyl]undecyl]cyclohexane (CID 141375920) is 1-tert-butyl-4-[11-[11-(4-tert-butylcyclohexyl)undecylsulfanyl]undecyl]cyclohexane.
What is the SMILES notation for 1-tert-butyl-4-[11-[11-(4-tert-butylcyclohexyl)undecylsulfanyl]undecyl]cyclohexane?
The canonical SMILES for 1-tert-butyl-4-[11-[11-(4-tert-butylcyclohexyl)undecylsulfanyl]undecyl]cyclohexane is CC(C)(C)C1CCC(CCCCCCCCCCCSCCCCCCCCCCCC2CCC(C(C)(C)C)CC2)CC1.
What is the InChIKey of 1-tert-butyl-4-[11-[11-(4-tert-butylcyclohexyl)undecylsulfanyl]undecyl]cyclohexane?
The InChIKey is XNYYLKYQCBPFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82S/c1-41(2,3)39-31-27-37(28-32-39)25-21-17-13-9-7-11-15-19-23-35-43-36-24-20-16-12-8-10-14-18-22-26-38-29-33-40(34-30-38)42(4,5)6/h37-40H,7-36H2,1-6H3.
What are the key properties of 1-tert-butyl-4-[11-[11-(4-tert-butylcyclohexyl)undecylsulfanyl]undecyl]cyclohexane?
1-tert-butyl-4-[11-[11-(4-tert-butylcyclohexyl)undecylsulfanyl]undecyl]cyclohexane has a molecular weight of 619.19 g/mol, XLogP of 15.23, 24 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[11-[11-(4-tert-butylcyclohexyl)undecylsulfanyl]undecyl]cyclohexane is sourced from PubChem (CID 141375920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).