dimethyl 2-[(E)-4-methoxycarbonyloxybut-2-enyl]-2-(2-methylprop-2-enyl)propanedioate

C15H22O7 — CID 11056118

IUPACdimethyl 2-[(E)-4-methoxycarbonyloxybut-2-enyl]-2-(2-methylprop-2-enyl)propanedioate
SMILESC=C(C)CC(C/C=C/COC(=O)OC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H22O7/c1-11(2)10-15(12(16)19-3,13(17)20-4)8-6-7-9-22-14(18)21-5/h6-7H,1,8-10H2,2-5H3/b7-6+
InChIKeyRYXGNHRRXKOYTC-VOTSOKGWSA-N
MW314.33 g/mol
LogP2.01
Rot. Bonds8

About dimethyl 2-[(E)-4-methoxycarbonyloxybut-2-enyl]-2-(2-methylprop-2-enyl)propanedioate

dimethyl 2-[(E)-4-methoxycarbonyloxybut-2-enyl]-2-(2-methylprop-2-enyl)propanedioate (PubChem CID 11056118) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is dimethyl 2-[(E)-4-methoxycarbonyloxybut-2-enyl]-2-(2-methylprop-2-enyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-4-methoxycarbonyloxybut-2-enyl]-2-(2-methylprop-2-enyl)propanedioate
PubChem CID11056118
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Namedimethyl 2-[(E)-4-methoxycarbonyloxybut-2-enyl]-2-(2-methylprop-2-enyl)propanedioate
SMILESC=C(C)CC(C/C=C/COC(=O)OC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H22O7/c1-11(2)10-15(12(16)19-3,13(17)20-4)8-6-7-9-22-14(18)21-5/h6-7H,1,8-10H2,2-5H3/b7-6+
InChIKeyRYXGNHRRXKOYTC-VOTSOKGWSA-N
XLogP2.01
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(E)-but-2-enyl]-2-but-3-enylpropanedioate
CID 11414508
dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-prop-2-enylpropanedioate
CID 11391969
dimethyl 2-[(E)-6-methoxycarbonyloxyhex-4-enyl]propanedioate
CID 11822315
dimethyl 2-[(E)-pent-3-enyl]-2-prop-2-enylpropanedioate
CID 134872973
diethyl 2-[(E)-pent-3-enyl]-2-prop-2-enylpropanedioate
CID 134892499
methyl (1S,2R)-2-methoxy-1-methylcyclohex-3-ene-1-carboxylate
CID 134971139
dimethyl 2-[(E)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-1-enyl]cyclopropane-1,1-dicarboxylate
CID 135022397
dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-prop-2-enylpropanedioate
CID 135045392
dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-but-2-enyl]propanedioate
CID 135047815
CID 162397637
CID 162397637
Methyl 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohex-3-ene-1-carboxylate
CID 21750456
Diethyl 2-(3-methylbut-2-enyl)-2-propylpropanedioate
CID 113360263

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-4-methoxycarbonyloxybut-2-enyl]-2-(2-methylprop-2-enyl)propanedioate?
The IUPAC name of dimethyl 2-[(E)-4-methoxycarbonyloxybut-2-enyl]-2-(2-methylprop-2-enyl)propanedioate (CID 11056118) is dimethyl 2-[(E)-4-methoxycarbonyloxybut-2-enyl]-2-(2-methylprop-2-enyl)propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-4-methoxycarbonyloxybut-2-enyl]-2-(2-methylprop-2-enyl)propanedioate?
The canonical SMILES for dimethyl 2-[(E)-4-methoxycarbonyloxybut-2-enyl]-2-(2-methylprop-2-enyl)propanedioate is C=C(C)CC(C/C=C/COC(=O)OC)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-4-methoxycarbonyloxybut-2-enyl]-2-(2-methylprop-2-enyl)propanedioate?
The InChIKey is RYXGNHRRXKOYTC-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H22O7/c1-11(2)10-15(12(16)19-3,13(17)20-4)8-6-7-9-22-14(18)21-5/h6-7H,1,8-10H2,2-5H3/b7-6+.
What are the key properties of dimethyl 2-[(E)-4-methoxycarbonyloxybut-2-enyl]-2-(2-methylprop-2-enyl)propanedioate?
dimethyl 2-[(E)-4-methoxycarbonyloxybut-2-enyl]-2-(2-methylprop-2-enyl)propanedioate has a molecular weight of 314.33 g/mol, XLogP of 2.01, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-4-methoxycarbonyloxybut-2-enyl]-2-(2-methylprop-2-enyl)propanedioate is sourced from PubChem (CID 11056118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).