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

C44H86OS4 — CID 154021840

IUPAC2-ethyl-4,4,6,6-tetrakis(octylsulfanylmethyl)cyclohex-2-en-1-ol
SMILESCCCCCCCCSCC1(CSCCCCCCCC)C=C(CC)C(O)C(CSCCCCCCCC)(CSCCCCCCCC)C1
InChIInChI=1S/C44H86OS4/c1-6-11-15-19-23-27-31-46-37-43(38-47-32-28-24-20-16-12-7-2)35-41(10-5)42(45)44(36-43,39-48-33-29-25-21-17-13-8-3)40-49-34-30-26-22-18-14-9-4/h35,42,45H,6-34,36-40H2,1-5H3
InChIKeyBGJPGBPZWBWDDT-UHFFFAOYSA-N
MW759.44 g/mol
LogP15.44
Rot. Bonds37

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

2-ethyl-4,4,6,6-tetrakis(octylsulfanylmethyl)cyclohex-2-en-1-ol (PubChem CID 154021840) has the molecular formula C44H86OS4 and a molecular weight of 759.44 g/mol. Its IUPAC name is 2-ethyl-4,4,6,6-tetrakis(octylsulfanylmethyl)cyclohex-2-en-1-ol.

Molecular Properties

Compound Name2-ethyl-4,4,6,6-tetrakis(octylsulfanylmethyl)cyclohex-2-en-1-ol
PubChem CID154021840
Molecular FormulaC44H86OS4
Molecular Weight759.44 g/mol
Exact Mass758.56
IUPAC Name2-ethyl-4,4,6,6-tetrakis(octylsulfanylmethyl)cyclohex-2-en-1-ol
SMILESCCCCCCCCSCC1(CSCCCCCCCC)C=C(CC)C(O)C(CSCCCCCCCC)(CSCCCCCCCC)C1
InChIInChI=1S/C44H86OS4/c1-6-11-15-19-23-27-31-46-37-43(38-47-32-28-24-20-16-12-7-2)35-41(10-5)42(45)44(36-43,39-48-33-29-25-21-17-13-8-3)40-49-34-30-26-22-18-14-9-4/h35,42,45H,6-34,36-40H2,1-5H3
InChIKeyBGJPGBPZWBWDDT-UHFFFAOYSA-N
XLogP15.44
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.44
LogP ≤ 515.44
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'}

Analyze 2-ethyl-4,4,6,6-tetrakis(octylsulfanylmethyl)cyclohex-2-en-1-ol with MolForge

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Related Compounds

2-Tert-butyl-4,4,6,6-tetrakis(octylsulfanylmethyl)cyclohex-2-en-1-ol
CID 19598157
5,5-Dimethyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-ol
CID 58718092
(3-Hydroxy-5,5-dimethylcyclohexen-1-yl)methyl-dimethylsulfanium
CID 58718098
4,6-Bis(dodecylsulfanylmethyl)-6-methylcyclohexa-2,4-dien-1-ol
CID 67437937
2-Tert-butyl-3,5-dimethyl-4,4,6,6-tetrakis(octylsulfanyl)cyclohex-2-en-1-ol
CID 88294228
5,5-Dimethyl-3-[(1-methylthiolan-1-yl)methyl]cyclohex-2-en-1-ol
CID 123301958
6-Tert-butyl-4-(5-tert-butyl-4-hydroxy-1,3,5-trimethylcyclohex-2-en-1-yl)sulfanyl-2,4,6-trimethylcyclohex-2-en-1-ol
CID 139938456
6-Tert-butyl-4-(5-tert-butyl-4-hydroxy-1,2,5-trimethylcyclohex-2-en-1-yl)sulfanyl-3,4,6-trimethylcyclohex-2-en-1-ol
CID 139938457
4-[[4-Hydroxy-5-(4-hydroxyoctylsulfanylmethyl)-3,3,5-tris(octylsulfanylmethyl)cyclohexen-1-yl]methyl]-6-(4-hydroxyoctylsulfanylmethyl)-2,2,6-tris(octylsulfanylmethyl)cyclohex-3-en-1-ol
CID 140355623
2-Tert-butyl-4,6-bis(2-ethylhexylsulfanylmethyl)-6-methylcyclohexa-2,4-dien-1-ol
CID 140361197
2,2,6-Tris(dodecylsulfanylmethyl)-6-(4-hydroxydodecylsulfanylmethyl)-4-[[3,3,5-tris(dodecylsulfanylmethyl)-4-hydroxy-5-(4-hydroxydodecylsulfanylmethyl)cyclohexen-1-yl]methyl]cyclohex-3-en-1-ol
CID 140448752
6,6-Dimethyl-2,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol
CID 141101845

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4,4,6,6-tetrakis(octylsulfanylmethyl)cyclohex-2-en-1-ol?
The IUPAC name of 2-ethyl-4,4,6,6-tetrakis(octylsulfanylmethyl)cyclohex-2-en-1-ol (CID 154021840) is 2-ethyl-4,4,6,6-tetrakis(octylsulfanylmethyl)cyclohex-2-en-1-ol.
What is the SMILES notation for 2-ethyl-4,4,6,6-tetrakis(octylsulfanylmethyl)cyclohex-2-en-1-ol?
The canonical SMILES for 2-ethyl-4,4,6,6-tetrakis(octylsulfanylmethyl)cyclohex-2-en-1-ol is CCCCCCCCSCC1(CSCCCCCCCC)C=C(CC)C(O)C(CSCCCCCCCC)(CSCCCCCCCC)C1.
What is the InChIKey of 2-ethyl-4,4,6,6-tetrakis(octylsulfanylmethyl)cyclohex-2-en-1-ol?
The InChIKey is BGJPGBPZWBWDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H86OS4/c1-6-11-15-19-23-27-31-46-37-43(38-47-32-28-24-20-16-12-7-2)35-41(10-5)42(45)44(36-43,39-48-33-29-25-21-17-13-8-3)40-49-34-30-26-22-18-14-9-4/h35,42,45H,6-34,36-40H2,1-5H3.
What are the key properties of 2-ethyl-4,4,6,6-tetrakis(octylsulfanylmethyl)cyclohex-2-en-1-ol?
2-ethyl-4,4,6,6-tetrakis(octylsulfanylmethyl)cyclohex-2-en-1-ol has a molecular weight of 759.44 g/mol, XLogP of 15.44, 37 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4,4,6,6-tetrakis(octylsulfanylmethyl)cyclohex-2-en-1-ol is sourced from PubChem (CID 154021840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).