methyl 5-ethylsulfanyl-2-methyl-2-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate

C15H24O4S — CID 135226853

IUPACmethyl 5-ethylsulfanyl-2-methyl-2-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OC1(C)CCC(SCC)CC1C(=O)OC
InChIInChI=1S/C15H24O4S/c1-6-20-11-7-8-15(4,19-13(16)10(2)3)12(9-11)14(17)18-5/h11-12H,2,6-9H2,1,3-5H3
InChIKeyZUXWNUYCFNKYKB-UHFFFAOYSA-N
MW300.42 g/mol
LogP2.96
Rot. Bonds5

About methyl 5-ethylsulfanyl-2-methyl-2-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate

methyl 5-ethylsulfanyl-2-methyl-2-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate (PubChem CID 135226853) has the molecular formula C15H24O4S and a molecular weight of 300.42 g/mol. Its IUPAC name is methyl 5-ethylsulfanyl-2-methyl-2-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethylsulfanyl-2-methyl-2-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
PubChem CID135226853
Molecular FormulaC15H24O4S
Molecular Weight300.42 g/mol
Exact Mass300.14
IUPAC Namemethyl 5-ethylsulfanyl-2-methyl-2-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OC1(C)CCC(SCC)CC1C(=O)OC
InChIInChI=1S/C15H24O4S/c1-6-20-11-7-8-15(4,19-13(16)10(2)3)12(9-11)14(17)18-5/h11-12H,2,6-9H2,1,3-5H3
InChIKeyZUXWNUYCFNKYKB-UHFFFAOYSA-N
XLogP2.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2,4-diethoxy-1-methylcyclohexyl) 2-methylprop-2-enoate
CID 135225174
methyl 2-(2-methylprop-2-enoyloxy)-2-propan-2-ylcyclohexane-1-carboxylate
CID 135226801
[2-(methoxymethoxy)-1-methylcyclohexyl] 2-methylprop-2-enoate
CID 135225191
(1-methyl-2-propoxycyclohexyl) 2-methylprop-2-enoate
CID 58844002
(2-ethyl-5-methoxy-3,5-dimethyloxolan-3-yl) 2-methylprop-2-enoate
CID 130346273
[4-(2-methoxyethoxy)-1-methylcyclohexyl] 2-methylprop-2-enoate
CID 135225189
(1,4-diethylcyclohexyl) 2-methylprop-2-enoate
CID 58844030
(2'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl) 2-methylprop-2-enoate
CID 20700758
(1,2-diethylcyclooctyl) 2-methylprop-2-enoate
CID 175495311
[1,2-dihydroxy-2-(2-methylprop-2-enoyloxy)cyclohexyl] 2-methylprop-2-enoate
CID 140677617
(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 140650831
trans-methyl (1S,3R)-3-ethylsulfanyl-2,2-dimethylcyclopropane-1-carboxylate
CID 102061074

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethylsulfanyl-2-methyl-2-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate?
The IUPAC name of methyl 5-ethylsulfanyl-2-methyl-2-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate (CID 135226853) is methyl 5-ethylsulfanyl-2-methyl-2-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 5-ethylsulfanyl-2-methyl-2-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 5-ethylsulfanyl-2-methyl-2-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate is C=C(C)C(=O)OC1(C)CCC(SCC)CC1C(=O)OC.
What is the InChIKey of methyl 5-ethylsulfanyl-2-methyl-2-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate?
The InChIKey is ZUXWNUYCFNKYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4S/c1-6-20-11-7-8-15(4,19-13(16)10(2)3)12(9-11)14(17)18-5/h11-12H,2,6-9H2,1,3-5H3.
What are the key properties of methyl 5-ethylsulfanyl-2-methyl-2-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate?
methyl 5-ethylsulfanyl-2-methyl-2-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate has a molecular weight of 300.42 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethylsulfanyl-2-methyl-2-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 135226853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).