dibenzyl (E)-2-methyl-4-methylidenepent-2-enedioate

C21H20O4 — CID 166766307

IUPACdibenzyl (E)-2-methyl-4-methylidenepent-2-enedioate
SMILESC=C(/C=C(\C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H20O4/c1-16(20(22)24-14-18-9-5-3-6-10-18)13-17(2)21(23)25-15-19-11-7-4-8-12-19/h3-13H,1,14-15H2,2H3/b17-13+
InChIKeyKDSURPCMHLDPGC-GHRIWEEISA-N
MW336.39 g/mol
LogP3.98
Rot. Bonds7

About dibenzyl (E)-2-methyl-4-methylidenepent-2-enedioate

dibenzyl (E)-2-methyl-4-methylidenepent-2-enedioate (PubChem CID 166766307) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is dibenzyl (E)-2-methyl-4-methylidenepent-2-enedioate.

Molecular Properties

Compound Namedibenzyl (E)-2-methyl-4-methylidenepent-2-enedioate
PubChem CID166766307
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Namedibenzyl (E)-2-methyl-4-methylidenepent-2-enedioate
SMILESC=C(/C=C(\C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H20O4/c1-16(20(22)24-14-18-9-5-3-6-10-18)13-17(2)21(23)25-15-19-11-7-4-8-12-19/h3-13H,1,14-15H2,2H3/b17-13+
InChIKeyKDSURPCMHLDPGC-GHRIWEEISA-N
XLogP3.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
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benzyl 2-methylprop-2-enoate;butane
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benzyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)prop-2-enoyloxy]prop-2-enoate
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4-oxo-3-phenylmethoxycarbonylpent-2-enoic acid
CID 72683342
benzyl 3-(4-bromophenyl)-2-methylprop-2-enoate
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3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
CID 118947180

Frequently Asked Questions

What is the IUPAC name of dibenzyl (E)-2-methyl-4-methylidenepent-2-enedioate?
The IUPAC name of dibenzyl (E)-2-methyl-4-methylidenepent-2-enedioate (CID 166766307) is dibenzyl (E)-2-methyl-4-methylidenepent-2-enedioate.
What is the SMILES notation for dibenzyl (E)-2-methyl-4-methylidenepent-2-enedioate?
The canonical SMILES for dibenzyl (E)-2-methyl-4-methylidenepent-2-enedioate is C=C(/C=C(\C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (E)-2-methyl-4-methylidenepent-2-enedioate?
The InChIKey is KDSURPCMHLDPGC-GHRIWEEISA-N. The full InChI is InChI=1S/C21H20O4/c1-16(20(22)24-14-18-9-5-3-6-10-18)13-17(2)21(23)25-15-19-11-7-4-8-12-19/h3-13H,1,14-15H2,2H3/b17-13+.
What are the key properties of dibenzyl (E)-2-methyl-4-methylidenepent-2-enedioate?
dibenzyl (E)-2-methyl-4-methylidenepent-2-enedioate has a molecular weight of 336.39 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (E)-2-methyl-4-methylidenepent-2-enedioate is sourced from PubChem (CID 166766307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).