3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate

C16H22O8 — CID 155375651

IUPAC3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate
SMILESC=C(C(=O)OCC)C(=O)OCC(C)COC(=O)C(=C)C(=O)OCC
InChIInChI=1S/C16H22O8/c1-6-21-13(17)11(4)15(19)23-8-10(3)9-24-16(20)12(5)14(18)22-7-2/h10H,4-9H2,1-3H3
InChIKeyTXUYKTFUFFZOQB-UHFFFAOYSA-N
MW342.34 g/mol
LogP0.95
Rot. Bonds10

About 3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate

3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate (PubChem CID 155375651) has the molecular formula C16H22O8 and a molecular weight of 342.34 g/mol. Its IUPAC name is 3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate.

Molecular Properties

Compound Name3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate
PubChem CID155375651
Molecular FormulaC16H22O8
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Name3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate
SMILESC=C(C(=O)OCC)C(=O)OCC(C)COC(=O)C(=C)C(=O)OCC
InChIInChI=1S/C16H22O8/c1-6-21-13(17)11(4)15(19)23-8-10(3)9-24-16(20)12(5)14(18)22-7-2/h10H,4-9H2,1-3H3
InChIKeyTXUYKTFUFFZOQB-UHFFFAOYSA-N
XLogP0.95
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-methylidenepropanedioate;mercury
CID 174815236
ethyl 2-butan-2-ylperoxycarbonylprop-2-enoate
CID 118588384
1-O-(dimethylamino) 3-O-ethyl 2-methylidenepropanedioate
CID 175060878
2-methylbutyl 2-methylidenebutanoate
CID 57090354
ethyl 2-methylidene-3-(propan-2-ylcarbamoyl)but-3-enoate
CID 139878730
(2-methyl-3-triethoxysilylpropyl) 2-methylprop-2-enoate
CID 22597143
ethyl (3S)-3-hydroxy-2-methylidenebutanoate
CID 11094746
ethyl 2-(hydrazinecarbonyl)prop-2-enoate
CID 87480651
2,4-dimethylpentyl 2-methylidenebutanoate
CID 156770832
[(2S)-2-methylbutyl] (3S)-3-hydroxy-2-methylidenebutanoate
CID 163002337
ethyl 2-(2-bromopropoxy)prop-2-enoate
CID 57254439
ethyl 2-methylprop-2-enoate
CID 130475774

Frequently Asked Questions

What is the IUPAC name of 3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate?
The IUPAC name of 3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate (CID 155375651) is 3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate.
What is the SMILES notation for 3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate?
The canonical SMILES for 3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate is C=C(C(=O)OCC)C(=O)OCC(C)COC(=O)C(=C)C(=O)OCC.
What is the InChIKey of 3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate?
The InChIKey is TXUYKTFUFFZOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O8/c1-6-21-13(17)11(4)15(19)23-8-10(3)9-24-16(20)12(5)14(18)22-7-2/h10H,4-9H2,1-3H3.
What are the key properties of 3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate?
3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate has a molecular weight of 342.34 g/mol, XLogP of 0.95, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate is sourced from PubChem (CID 155375651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).