[2-[1-(4-methylphenyl)cyclohexyl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(4-methylphenyl)oxan-4-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-oxo-2-[1-[(E)-prop-1-enyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate;[2-oxo-2-(3-thiophen-2-yloxolan-3-yl)oxyethyl] 2-methylprop-2-enoate

C66H84O18S — CID 158372100

IUPAC[2-[1-(4-methylphenyl)cyclohexyl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(4-methylphenyl)oxan-4-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-oxo-2-[1-[(E)-prop-1-enyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate;[2-oxo-2-(3-thiophen-2-yloxolan-3-yl)oxyethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC1(/C=C/C)CCCCC1.C=C(C)C(=O)OCC(=O)OC1(c2ccc(C)cc2)CCCCC1.C=C(C)C(=O)OCC(=O)OC1(c2ccc(C)cc2)CCOCC1.C=C(C)C(=O)OCC(=O)OC1(c2cccs2)CCOC1
InChIInChI=1S/C19H24O4.C18H22O5.C15H22O4.C14H16O5S/c1-14(2)18(21)22-13-17(20)23-19(11-5-4-6-12-19)16-9-7-15(3)8-10-16;1-13(2)17(20)22-12-16(19)23-18(8-10-21-11-9-18)15-6-4-14(3)5-7-15;1-4-8-15(9-6-5-7-10-15)19-13(16)11-18-14(17)12(2)3;1-10(2)13(16)18-8-12(15)19-14(5-6-17-9-14)11-4-3-7-20-11/h7-10H,1,4-6,11-13H2,2-3H3;4-7H,1,8-12H2,2-3H3;4,8H,2,5-7,9-11H2,1,3H3;3-4,7H,1,5-6,8-9H2,2H3/b;;8-4+;
InChIKeyGUSUPJIGVPNUCQ-WFLVUMGZSA-N
MW1197.45 g/mol
LogP11.43
Rot. Bonds20

About [2-[1-(4-methylphenyl)cyclohexyl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(4-methylphenyl)oxan-4-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-oxo-2-[1-[(E)-prop-1-enyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate;[2-oxo-2-(3-thiophen-2-yloxolan-3-yl)oxyethyl] 2-methylprop-2-enoate

[2-[1-(4-methylphenyl)cyclohexyl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(4-methylphenyl)oxan-4-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-oxo-2-[1-[(E)-prop-1-enyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate;[2-oxo-2-(3-thiophen-2-yloxolan-3-yl)oxyethyl] 2-methylprop-2-enoate (PubChem CID 158372100) has the molecular formula C66H84O18S and a molecular weight of 1197.45 g/mol. Its IUPAC name is [2-[1-(4-methylphenyl)cyclohexyl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(4-methylphenyl)oxan-4-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-oxo-2-[1-[(E)-prop-1-enyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate;[2-oxo-2-(3-thiophen-2-yloxolan-3-yl)oxyethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[1-(4-methylphenyl)cyclohexyl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(4-methylphenyl)oxan-4-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-oxo-2-[1-[(E)-prop-1-enyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate;[2-oxo-2-(3-thiophen-2-yloxolan-3-yl)oxyethyl] 2-methylprop-2-enoate
PubChem CID158372100
Molecular FormulaC66H84O18S
Molecular Weight1197.45 g/mol
Exact Mass1196.54
IUPAC Name[2-[1-(4-methylphenyl)cyclohexyl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(4-methylphenyl)oxan-4-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-oxo-2-[1-[(E)-prop-1-enyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate;[2-oxo-2-(3-thiophen-2-yloxolan-3-yl)oxyethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC1(/C=C/C)CCCCC1.C=C(C)C(=O)OCC(=O)OC1(c2ccc(C)cc2)CCCCC1.C=C(C)C(=O)OCC(=O)OC1(c2ccc(C)cc2)CCOCC1.C=C(C)C(=O)OCC(=O)OC1(c2cccs2)CCOC1
InChIInChI=1S/C19H24O4.C18H22O5.C15H22O4.C14H16O5S/c1-14(2)18(21)22-13-17(20)23-19(11-5-4-6-12-19)16-9-7-15(3)8-10-16;1-13(2)17(20)22-12-16(19)23-18(8-10-21-11-9-18)15-6-4-14(3)5-7-15;1-4-8-15(9-6-5-7-10-15)19-13(16)11-18-14(17)12(2)3;1-10(2)13(16)18-8-12(15)19-14(5-6-17-9-14)11-4-3-7-20-11/h7-10H,1,4-6,11-13H2,2-3H3;4-7H,1,8-12H2,2-3H3;4,8H,2,5-7,9-11H2,1,3H3;3-4,7H,1,5-6,8-9H2,2H3/b;;8-4+;
InChIKeyGUSUPJIGVPNUCQ-WFLVUMGZSA-N
XLogP11.43
TPSA228.86 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001197.45
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[1-(4-methylphenyl)cyclohexyl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(4-methylphenyl)oxan-4-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-oxo-2-[1-[(E)-prop-1-enyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate;[2-oxo-2-(3-thiophen-2-yloxolan-3-yl)oxyethyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[2-(1-ethenyl-2-methylcyclopentyl)oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(4-methylphenyl)oxan-4-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[1-oxo-1-(1-phenylcyclohexyl)oxypropan-2-yl] 2-methylprop-2-enoate;[2-oxo-2-(3-thiophen-2-yloxolan-3-yl)oxyethyl] 2-methylprop-2-enoate
CID 159082773
[1-(4-fluorophenyl)cyclohexyl] 3-(2-methylprop-2-enoyloxy)pentanoate;[1-(furan-2-yl)cyclohexyl] 3-(2-methylprop-2-enoyloxy)pentanoate;[1-(4-hydroxyphenyl)cyclohexyl] 3-(2-methylprop-2-enoyloxy)pentanoate;(3-phenyloxolan-3-yl) 3-(2-methylprop-2-enoyloxy)pentanoate
CID 161355793
[4-(4-methylphenyl)-1,1-dioxothian-4-yl] 2-methylprop-2-enoate;(4-naphthalen-1-yloxan-4-yl) 2-methylprop-2-enoate
CID 161401597
(1,1-dioxo-4-thiophen-2-ylthian-4-yl) 2-methylprop-2-enoate;[3-(furan-2-yl)oxolan-3-yl] 2-methylprop-2-enoate;(2-methyl-3-thiophen-2-yloxolan-3-yl) 2-methylprop-2-enoate;[3-(5-methylthiophen-2-yl)oxolan-3-yl] 2-methylprop-2-enoate;(4-oxo-1-thiophen-2-ylcyclohexyl) 2-methylprop-2-enoate;(4-thiophen-2-yloxan-4-yl) 2-methylprop-2-enoate;(3-thiophen-2-yloxolan-3-yl) 2-methylprop-2-enoate
CID 159428524
[3-(furan-2-yl)oxolan-3-yl] 2-methylprop-2-enoate
CID 138534197
[1-(4-hydroxyphenyl)cyclopentyl] 2-methylprop-2-enoate
CID 168800149
[2-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59637931
4-(4-methylphenyl)-1,1-dioxothian-4-ol;4-(4-methylphenyl)oxan-4-ol;[4-(4-methylphenyl)oxan-4-yl] 2-methylprop-2-enoate;4-(4-methylphenyl)thian-4-ol;[4-(4-methylphenyl)thian-4-yl] 2-methylprop-2-enoate;4-naphthalen-1-yloxan-4-ol
CID 158746243
[1-[4-(4-methylphenyl)oxan-4-yl]oxy-1-oxopentan-3-yl] 2,2-dimethylbutanoate
CID 159711056
ethane;4-methoxy-4-(4-methylphenyl)oxepane
CID 143594284
2-(3-thiophen-2-yloxolan-3-yl)acetic acid
CID 83821135
[2-[2-[1-(4-fluorophenyl)cyclohexyl]oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-[1-(furan-2-yl)cyclohexyl]oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-[1-(4-hydroxyphenyl)cyclohexyl]oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-oxo-2-[2-oxo-2-(3-oxo-1-phenylcyclopentyl)oxyethoxy]ethyl] 2,2-dimethylbutanoate;[2-oxo-2-[2-oxo-2-(5-oxo-3-phenyloxolan-3-yl)oxyethoxy]ethyl] 2,2-dimethylbutanoate;[2-oxo-2-[2-oxo-2-(4-phenyloxan-4-yl)oxyethoxy]ethyl] 2,2-dimethylbutanoate;[2-oxo-2-[2-oxo-2-(3-phenyloxolan-3-yl)oxyethoxy]ethyl] 2,2-dimethylbutanoate
CID 158194180

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-methylphenyl)cyclohexyl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(4-methylphenyl)oxan-4-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-oxo-2-[1-[(E)-prop-1-enyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate;[2-oxo-2-(3-thiophen-2-yloxolan-3-yl)oxyethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[1-(4-methylphenyl)cyclohexyl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(4-methylphenyl)oxan-4-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-oxo-2-[1-[(E)-prop-1-enyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate;[2-oxo-2-(3-thiophen-2-yloxolan-3-yl)oxyethyl] 2-methylprop-2-enoate (CID 158372100) is [2-[1-(4-methylphenyl)cyclohexyl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(4-methylphenyl)oxan-4-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-oxo-2-[1-[(E)-prop-1-enyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate;[2-oxo-2-(3-thiophen-2-yloxolan-3-yl)oxyethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[1-(4-methylphenyl)cyclohexyl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(4-methylphenyl)oxan-4-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-oxo-2-[1-[(E)-prop-1-enyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate;[2-oxo-2-(3-thiophen-2-yloxolan-3-yl)oxyethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[1-(4-methylphenyl)cyclohexyl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(4-methylphenyl)oxan-4-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-oxo-2-[1-[(E)-prop-1-enyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate;[2-oxo-2-(3-thiophen-2-yloxolan-3-yl)oxyethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)OC1(/C=C/C)CCCCC1.C=C(C)C(=O)OCC(=O)OC1(c2ccc(C)cc2)CCCCC1.C=C(C)C(=O)OCC(=O)OC1(c2ccc(C)cc2)CCOCC1.C=C(C)C(=O)OCC(=O)OC1(c2cccs2)CCOC1.
What is the InChIKey of [2-[1-(4-methylphenyl)cyclohexyl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(4-methylphenyl)oxan-4-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-oxo-2-[1-[(E)-prop-1-enyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate;[2-oxo-2-(3-thiophen-2-yloxolan-3-yl)oxyethyl] 2-methylprop-2-enoate?
The InChIKey is GUSUPJIGVPNUCQ-WFLVUMGZSA-N. The full InChI is InChI=1S/C19H24O4.C18H22O5.C15H22O4.C14H16O5S/c1-14(2)18(21)22-13-17(20)23-19(11-5-4-6-12-19)16-9-7-15(3)8-10-16;1-13(2)17(20)22-12-16(19)23-18(8-10-21-11-9-18)15-6-4-14(3)5-7-15;1-4-8-15(9-6-5-7-10-15)19-13(16)11-18-14(17)12(2)3;1-10(2)13(16)18-8-12(15)19-14(5-6-17-9-14)11-4-3-7-20-11/h7-10H,1,4-6,11-13H2,2-3H3;4-7H,1,8-12H2,2-3H3;4,8H,2,5-7,9-11H2,1,3H3;3-4,7H,1,5-6,8-9H2,2H3/b;;8-4+;.
What are the key properties of [2-[1-(4-methylphenyl)cyclohexyl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(4-methylphenyl)oxan-4-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-oxo-2-[1-[(E)-prop-1-enyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate;[2-oxo-2-(3-thiophen-2-yloxolan-3-yl)oxyethyl] 2-methylprop-2-enoate?
[2-[1-(4-methylphenyl)cyclohexyl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(4-methylphenyl)oxan-4-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-oxo-2-[1-[(E)-prop-1-enyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate;[2-oxo-2-(3-thiophen-2-yloxolan-3-yl)oxyethyl] 2-methylprop-2-enoate has a molecular weight of 1197.45 g/mol, XLogP of 11.43, 20 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-methylphenyl)cyclohexyl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(4-methylphenyl)oxan-4-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-oxo-2-[1-[(E)-prop-1-enyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate;[2-oxo-2-(3-thiophen-2-yloxolan-3-yl)oxyethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 158372100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).