dimethyl 3-ethyl-5-methyloxane-3,5-dicarboxylate;methyl 2-(2-methoxycarbonylprop-2-enoxymethyl)prop-2-enoate

C22H34O10 — CID 158035076

IUPACdimethyl 3-ethyl-5-methyloxane-3,5-dicarboxylate;methyl 2-(2-methoxycarbonylprop-2-enoxymethyl)prop-2-enoate
SMILESC=C(COCC(=C)C(=O)OC)C(=O)OC.CCC1(C(=O)OC)COCC(C)(C(=O)OC)C1
InChIInChI=1S/C12H20O5.C10H14O5/c1-5-12(10(14)16-4)6-11(2,7-17-8-12)9(13)15-3;1-7(9(11)13-3)5-15-6-8(2)10(12)14-4/h5-8H2,1-4H3;1-2,5-6H2,3-4H3
InChIKeyFHQLZABADZGXFH-UHFFFAOYSA-N
MW458.50 g/mol
LogP1.62
Rot. Bonds9

About dimethyl 3-ethyl-5-methyloxane-3,5-dicarboxylate;methyl 2-(2-methoxycarbonylprop-2-enoxymethyl)prop-2-enoate

dimethyl 3-ethyl-5-methyloxane-3,5-dicarboxylate;methyl 2-(2-methoxycarbonylprop-2-enoxymethyl)prop-2-enoate (PubChem CID 158035076) has the molecular formula C22H34O10 and a molecular weight of 458.50 g/mol. Its IUPAC name is dimethyl 3-ethyl-5-methyloxane-3,5-dicarboxylate;methyl 2-(2-methoxycarbonylprop-2-enoxymethyl)prop-2-enoate.

Molecular Properties

Compound Namedimethyl 3-ethyl-5-methyloxane-3,5-dicarboxylate;methyl 2-(2-methoxycarbonylprop-2-enoxymethyl)prop-2-enoate
PubChem CID158035076
Molecular FormulaC22H34O10
Molecular Weight458.50 g/mol
Exact Mass458.22
IUPAC Namedimethyl 3-ethyl-5-methyloxane-3,5-dicarboxylate;methyl 2-(2-methoxycarbonylprop-2-enoxymethyl)prop-2-enoate
SMILESC=C(COCC(=C)C(=O)OC)C(=O)OC.CCC1(C(=O)OC)COCC(C)(C(=O)OC)C1
InChIInChI=1S/C12H20O5.C10H14O5/c1-5-12(10(14)16-4)6-11(2,7-17-8-12)9(13)15-3;1-7(9(11)13-3)5-15-6-8(2)10(12)14-4/h5-8H2,1-4H3;1-2,5-6H2,3-4H3
InChIKeyFHQLZABADZGXFH-UHFFFAOYSA-N
XLogP1.62
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze dimethyl 3-ethyl-5-methyloxane-3,5-dicarboxylate;methyl 2-(2-methoxycarbonylprop-2-enoxymethyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methane;methyl 3-methyloxetane-3-carboxylate
CID 167597787
(3-methoxycarbonyloxetan-3-yl)methanesulfinic acid
CID 165455383
methyl 3-(sulfinamoylmethyl)oxetane-3-carboxylate
CID 165452822
methyl 2-(1-ethylcyclopropyl)prop-2-enoate
CID 91291390
dimethyl 3-(2-methylpropyl)-5-propan-2-yloxane-3,5-dicarboxylate
CID 166663680
methyl 6-(aminomethyl)-2-oxaspiro[3.3]heptane-6-carboxylate
CID 167724073
2-(2-methoxycarbonylprop-2-enoxy)ethylphosphonic acid
CID 59930566
benzyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;dimethyl 3-ethyl-5-methyloxane-3,5-dicarboxylate;methyl 2,2-dimethylbutanoate;pentacosakis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-hexacosamethylhenpentacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosacarboxylate
CID 157124982
hydron;methyl 2-methylidenebutanoate
CID 174760127
methyl 7-methyl-2-oxa-5-azaspiro[3.4]octane-7-carboxylate
CID 162342184
methyl 3-[(4,4-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylate
CID 116991268
methyl 4-(sulfinamoylmethyl)oxane-4-carboxylate
CID 165452807

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-ethyl-5-methyloxane-3,5-dicarboxylate;methyl 2-(2-methoxycarbonylprop-2-enoxymethyl)prop-2-enoate?
The IUPAC name of dimethyl 3-ethyl-5-methyloxane-3,5-dicarboxylate;methyl 2-(2-methoxycarbonylprop-2-enoxymethyl)prop-2-enoate (CID 158035076) is dimethyl 3-ethyl-5-methyloxane-3,5-dicarboxylate;methyl 2-(2-methoxycarbonylprop-2-enoxymethyl)prop-2-enoate.
What is the SMILES notation for dimethyl 3-ethyl-5-methyloxane-3,5-dicarboxylate;methyl 2-(2-methoxycarbonylprop-2-enoxymethyl)prop-2-enoate?
The canonical SMILES for dimethyl 3-ethyl-5-methyloxane-3,5-dicarboxylate;methyl 2-(2-methoxycarbonylprop-2-enoxymethyl)prop-2-enoate is C=C(COCC(=C)C(=O)OC)C(=O)OC.CCC1(C(=O)OC)COCC(C)(C(=O)OC)C1.
What is the InChIKey of dimethyl 3-ethyl-5-methyloxane-3,5-dicarboxylate;methyl 2-(2-methoxycarbonylprop-2-enoxymethyl)prop-2-enoate?
The InChIKey is FHQLZABADZGXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5.C10H14O5/c1-5-12(10(14)16-4)6-11(2,7-17-8-12)9(13)15-3;1-7(9(11)13-3)5-15-6-8(2)10(12)14-4/h5-8H2,1-4H3;1-2,5-6H2,3-4H3.
What are the key properties of dimethyl 3-ethyl-5-methyloxane-3,5-dicarboxylate;methyl 2-(2-methoxycarbonylprop-2-enoxymethyl)prop-2-enoate?
dimethyl 3-ethyl-5-methyloxane-3,5-dicarboxylate;methyl 2-(2-methoxycarbonylprop-2-enoxymethyl)prop-2-enoate has a molecular weight of 458.50 g/mol, XLogP of 1.62, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-ethyl-5-methyloxane-3,5-dicarboxylate;methyl 2-(2-methoxycarbonylprop-2-enoxymethyl)prop-2-enoate is sourced from PubChem (CID 158035076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).