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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Related Compounds

(1S,2R,4R)-2-[(1Z,3Z)-1-cyclohexyl-6-methyl-2-methylsulfanylhepta-1,3-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane
CID 134920821
[(2Z)-1-methoxy-4-[(3E)-6-methylhepta-1,3,5-trien-4-yl]oxypenta-2,4-dien-2-yl]cyclohexane;propan-2-ylcyclohexane
CID 143963193
1-[(2Z)-4-heptoxypenta-2,4-dienyl]-4-methylcyclohexane;3-methylbuta-1,3-diene-2-thiol
CID 144261149
(E,7Z)-7-ethylidene-8-(2-methylprop-2-enoxy)-10-[4-(4-pentylcyclohexyl)cyclohexyl]dec-8-ene-1-thiol
CID 145385667
(7Z)-7-[(E)-1-(2-methylprop-2-enoxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-1-enyl]deca-7,9-diene-1-thiol
CID 145385671
1-[(3Z,5E)-5-ethylidene-10,15-dimethyl-13-methylidene-9-(2-sulfanylethyl)-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-7-yl]butane-1-thiol
CID 145476046
2-[(2R)-4-[(E)-1-(cyclobut-2-en-1-ylmethoxy)-2-methylbut-1-enyl]-2,3,6-trimethylcyclohex-3-en-1-yl]propane-1-thiol
CID 164173136
(1S,2R,4R)-2-[(1Z,3Z)-1-cyclohexyl-5-methyl-2-methylsulfanylhexa-1,3-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane
CID 15530593

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).