2-tert-butyl-4,4,6,6-tetrakis(octylsulfanylmethyl)cyclohex-2-en-1-ol

C46H90OS4 — CID 19598157

IUPAC2-tert-butyl-4,4,6,6-tetrakis(octylsulfanylmethyl)cyclohex-2-en-1-ol
SMILESCCCCCCCCSCC1(CSCCCCCCCC)C=C(C(C)(C)C)C(O)C(CSCCCCCCCC)(CSCCCCCCCC)C1
InChIInChI=1S/C46H90OS4/c1-8-12-16-20-24-28-32-48-38-45(39-49-33-29-25-21-17-13-9-2)36-42(44(5,6)7)43(47)46(37-45,40-50-34-30-26-22-18-14-10-3)41-51-35-31-27-23-19-15-11-4/h36,43,47H,8-35,37-41H2,1-7H3
InChIKeyFKLJBSYFCHRXEU-UHFFFAOYSA-N
MW787.49 g/mol
LogP16.07
Rot. Bonds36

About 2-tert-butyl-4,4,6,6-tetrakis(octylsulfanylmethyl)cyclohex-2-en-1-ol

2-tert-butyl-4,4,6,6-tetrakis(octylsulfanylmethyl)cyclohex-2-en-1-ol (PubChem CID 19598157) has the molecular formula C46H90OS4 and a molecular weight of 787.49 g/mol. Its IUPAC name is 2-tert-butyl-4,4,6,6-tetrakis(octylsulfanylmethyl)cyclohex-2-en-1-ol.

Molecular Properties

Compound Name2-tert-butyl-4,4,6,6-tetrakis(octylsulfanylmethyl)cyclohex-2-en-1-ol
PubChem CID19598157
Molecular FormulaC46H90OS4
Molecular Weight787.49 g/mol
Exact Mass786.59
IUPAC Name2-tert-butyl-4,4,6,6-tetrakis(octylsulfanylmethyl)cyclohex-2-en-1-ol
SMILESCCCCCCCCSCC1(CSCCCCCCCC)C=C(C(C)(C)C)C(O)C(CSCCCCCCCC)(CSCCCCCCCC)C1
InChIInChI=1S/C46H90OS4/c1-8-12-16-20-24-28-32-48-38-45(39-49-33-29-25-21-17-13-9-2)36-42(44(5,6)7)43(47)46(37-45,40-50-34-30-26-22-18-14-10-3)41-51-35-31-27-23-19-15-11-4/h36,43,47H,8-35,37-41H2,1-7H3
InChIKeyFKLJBSYFCHRXEU-UHFFFAOYSA-N
XLogP16.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.49
LogP ≤ 516.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,4,6,6-tetrakis(octylsulfanylmethyl)cyclohex-2-en-1-ol?
The IUPAC name of 2-tert-butyl-4,4,6,6-tetrakis(octylsulfanylmethyl)cyclohex-2-en-1-ol (CID 19598157) is 2-tert-butyl-4,4,6,6-tetrakis(octylsulfanylmethyl)cyclohex-2-en-1-ol.
What is the SMILES notation for 2-tert-butyl-4,4,6,6-tetrakis(octylsulfanylmethyl)cyclohex-2-en-1-ol?
The canonical SMILES for 2-tert-butyl-4,4,6,6-tetrakis(octylsulfanylmethyl)cyclohex-2-en-1-ol is CCCCCCCCSCC1(CSCCCCCCCC)C=C(C(C)(C)C)C(O)C(CSCCCCCCCC)(CSCCCCCCCC)C1.
What is the InChIKey of 2-tert-butyl-4,4,6,6-tetrakis(octylsulfanylmethyl)cyclohex-2-en-1-ol?
The InChIKey is FKLJBSYFCHRXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H90OS4/c1-8-12-16-20-24-28-32-48-38-45(39-49-33-29-25-21-17-13-9-2)36-42(44(5,6)7)43(47)46(37-45,40-50-34-30-26-22-18-14-10-3)41-51-35-31-27-23-19-15-11-4/h36,43,47H,8-35,37-41H2,1-7H3.
What are the key properties of 2-tert-butyl-4,4,6,6-tetrakis(octylsulfanylmethyl)cyclohex-2-en-1-ol?
2-tert-butyl-4,4,6,6-tetrakis(octylsulfanylmethyl)cyclohex-2-en-1-ol has a molecular weight of 787.49 g/mol, XLogP of 16.07, 36 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,4,6,6-tetrakis(octylsulfanylmethyl)cyclohex-2-en-1-ol is sourced from PubChem (CID 19598157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).