ethane;(E,7Z)-7-ethylidene-8-(2-methylprop-2-enoxy)-10-[4-(4-pentylcyclohexyl)cyclohexyl]dec-8-ene-1-thiol

C35H64OS — CID 145385669

IUPACethane;(E,7Z)-7-ethylidene-8-(2-methylprop-2-enoxy)-10-[4-(4-pentylcyclohexyl)cyclohexyl]dec-8-ene-1-thiol
SMILESC=C(C)COC(=C/CC1CCC(C2CCC(CCCCC)CC2)CC1)/C(=C\C)CCCCCCS.CC
InChIInChI=1S/C33H58OS.C2H6/c1-5-7-10-13-28-15-20-31(21-16-28)32-22-17-29(18-23-32)19-24-33(34-26-27(3)4)30(6-2)14-11-8-9-12-25-35;1-2/h6,24,28-29,31-32,35H,3,5,7-23,25-26H2,1-2,4H3;1-2H3/b30-6-,33-24+;
InChIKeyBIEKEGIKEJAWCB-YGTWFUEXSA-N
MW532.96 g/mol
LogP11.90
Rot. Bonds17

About ethane;(E,7Z)-7-ethylidene-8-(2-methylprop-2-enoxy)-10-[4-(4-pentylcyclohexyl)cyclohexyl]dec-8-ene-1-thiol

ethane;(E,7Z)-7-ethylidene-8-(2-methylprop-2-enoxy)-10-[4-(4-pentylcyclohexyl)cyclohexyl]dec-8-ene-1-thiol (PubChem CID 145385669) has the molecular formula C35H64OS and a molecular weight of 532.96 g/mol. Its IUPAC name is ethane;(E,7Z)-7-ethylidene-8-(2-methylprop-2-enoxy)-10-[4-(4-pentylcyclohexyl)cyclohexyl]dec-8-ene-1-thiol.

Molecular Properties

Compound Nameethane;(E,7Z)-7-ethylidene-8-(2-methylprop-2-enoxy)-10-[4-(4-pentylcyclohexyl)cyclohexyl]dec-8-ene-1-thiol
PubChem CID145385669
Molecular FormulaC35H64OS
Molecular Weight532.96 g/mol
Exact Mass532.47
IUPAC Nameethane;(E,7Z)-7-ethylidene-8-(2-methylprop-2-enoxy)-10-[4-(4-pentylcyclohexyl)cyclohexyl]dec-8-ene-1-thiol
SMILESC=C(C)COC(=C/CC1CCC(C2CCC(CCCCC)CC2)CC1)/C(=C\C)CCCCCCS.CC
InChIInChI=1S/C33H58OS.C2H6/c1-5-7-10-13-28-15-20-31(21-16-28)32-22-17-29(18-23-32)19-24-33(34-26-27(3)4)30(6-2)14-11-8-9-12-25-35;1-2/h6,24,28-29,31-32,35H,3,5,7-23,25-26H2,1-2,4H3;1-2H3/b30-6-,33-24+;
InChIKeyBIEKEGIKEJAWCB-YGTWFUEXSA-N
XLogP11.90
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.96
LogP ≤ 511.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(E,7Z)-7-ethylidene-8-(2-methylprop-2-enoxy)-10-[4-(4-pentylcyclohexyl)cyclohexyl]dec-8-ene-1-thiol?
The IUPAC name of ethane;(E,7Z)-7-ethylidene-8-(2-methylprop-2-enoxy)-10-[4-(4-pentylcyclohexyl)cyclohexyl]dec-8-ene-1-thiol (CID 145385669) is ethane;(E,7Z)-7-ethylidene-8-(2-methylprop-2-enoxy)-10-[4-(4-pentylcyclohexyl)cyclohexyl]dec-8-ene-1-thiol.
What is the SMILES notation for ethane;(E,7Z)-7-ethylidene-8-(2-methylprop-2-enoxy)-10-[4-(4-pentylcyclohexyl)cyclohexyl]dec-8-ene-1-thiol?
The canonical SMILES for ethane;(E,7Z)-7-ethylidene-8-(2-methylprop-2-enoxy)-10-[4-(4-pentylcyclohexyl)cyclohexyl]dec-8-ene-1-thiol is C=C(C)COC(=C/CC1CCC(C2CCC(CCCCC)CC2)CC1)/C(=C\C)CCCCCCS.CC.
What is the InChIKey of ethane;(E,7Z)-7-ethylidene-8-(2-methylprop-2-enoxy)-10-[4-(4-pentylcyclohexyl)cyclohexyl]dec-8-ene-1-thiol?
The InChIKey is BIEKEGIKEJAWCB-YGTWFUEXSA-N. The full InChI is InChI=1S/C33H58OS.C2H6/c1-5-7-10-13-28-15-20-31(21-16-28)32-22-17-29(18-23-32)19-24-33(34-26-27(3)4)30(6-2)14-11-8-9-12-25-35;1-2/h6,24,28-29,31-32,35H,3,5,7-23,25-26H2,1-2,4H3;1-2H3/b30-6-,33-24+;.
What are the key properties of ethane;(E,7Z)-7-ethylidene-8-(2-methylprop-2-enoxy)-10-[4-(4-pentylcyclohexyl)cyclohexyl]dec-8-ene-1-thiol?
ethane;(E,7Z)-7-ethylidene-8-(2-methylprop-2-enoxy)-10-[4-(4-pentylcyclohexyl)cyclohexyl]dec-8-ene-1-thiol has a molecular weight of 532.96 g/mol, XLogP of 11.90, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E,7Z)-7-ethylidene-8-(2-methylprop-2-enoxy)-10-[4-(4-pentylcyclohexyl)cyclohexyl]dec-8-ene-1-thiol is sourced from PubChem (CID 145385669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).