benzyl 3-ethoxy-2-methylprop-2-enoate

C13H16O3 — CID 70625989

IUPACbenzyl 3-ethoxy-2-methylprop-2-enoate
SMILESCCOC=C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C13H16O3/c1-3-15-9-11(2)13(14)16-10-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3
InChIKeyDZYGAVCAPDBMNM-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.67
Rot. Bonds5

About benzyl 3-ethoxy-2-methylprop-2-enoate

benzyl 3-ethoxy-2-methylprop-2-enoate (PubChem CID 70625989) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is benzyl 3-ethoxy-2-methylprop-2-enoate.

Molecular Properties

Compound Namebenzyl 3-ethoxy-2-methylprop-2-enoate
PubChem CID70625989
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namebenzyl 3-ethoxy-2-methylprop-2-enoate
SMILESCCOC=C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C13H16O3/c1-3-15-9-11(2)13(14)16-10-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3
InChIKeyDZYGAVCAPDBMNM-UHFFFAOYSA-N
XLogP2.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dibenzyl 2-(ethoxymethylidene)propanedioate
CID 70388369
benzyl 2-methyl-4-phenylbut-2-enoate
CID 56992383
benzyl 4-chloro-2-methylbut-2-enoate
CID 85204494
dibenzyl (E)-2-methyl-4-methylidenepent-2-enedioate
CID 166766307
benzyl 2-methyloct-2-enoate
CID 154247203
benzyl 2-methylhenicos-2-enoate
CID 174383758
benzyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)prop-2-enoyloxy]prop-2-enoate
CID 174642261
benzyl 3-(4-bromophenyl)-2-methylprop-2-enoate
CID 174954080
benzyl 2-methylprop-2-enoate;butane
CID 174907722
3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
CID 118947180
benzyl (E)-3-[[amino(chloro)methylidene]amino]-2-methylprop-2-enoate
CID 146259484
benzyl acetate
CID 8785

Frequently Asked Questions

What is the IUPAC name of benzyl 3-ethoxy-2-methylprop-2-enoate?
The IUPAC name of benzyl 3-ethoxy-2-methylprop-2-enoate (CID 70625989) is benzyl 3-ethoxy-2-methylprop-2-enoate.
What is the SMILES notation for benzyl 3-ethoxy-2-methylprop-2-enoate?
The canonical SMILES for benzyl 3-ethoxy-2-methylprop-2-enoate is CCOC=C(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-ethoxy-2-methylprop-2-enoate?
The InChIKey is DZYGAVCAPDBMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-15-9-11(2)13(14)16-10-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3.
What are the key properties of benzyl 3-ethoxy-2-methylprop-2-enoate?
benzyl 3-ethoxy-2-methylprop-2-enoate has a molecular weight of 220.27 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-ethoxy-2-methylprop-2-enoate is sourced from PubChem (CID 70625989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).