benzyl 2-(acetyloxymethyl)buta-2,3-dienoate

C14H14O4 — CID 45379262

IUPACbenzyl 2-(acetyloxymethyl)buta-2,3-dienoate
SMILESC=C=C(COC(C)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H14O4/c1-3-13(10-17-11(2)15)14(16)18-9-12-7-5-4-6-8-12/h4-8H,1,9-10H2,2H3
InChIKeyHRVAAAKVLAPJMT-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.00
Rot. Bonds5

About benzyl 2-(acetyloxymethyl)buta-2,3-dienoate

benzyl 2-(acetyloxymethyl)buta-2,3-dienoate (PubChem CID 45379262) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is benzyl 2-(acetyloxymethyl)buta-2,3-dienoate.

Molecular Properties

Compound Namebenzyl 2-(acetyloxymethyl)buta-2,3-dienoate
PubChem CID45379262
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Namebenzyl 2-(acetyloxymethyl)buta-2,3-dienoate
SMILESC=C=C(COC(C)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H14O4/c1-3-13(10-17-11(2)15)14(16)18-9-12-7-5-4-6-8-12/h4-8H,1,9-10H2,2H3
InChIKeyHRVAAAKVLAPJMT-UHFFFAOYSA-N
XLogP2.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl acetate
CID 8785
1-O-benzyl 4-O-ethyl 2-ethenylidenebutanedioate
CID 86074965
benzyl acetate;molecular nitrogen
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benzyl acetate;carbamic acid
CID 159542161
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
benzyl acetate;formonitrile
CID 175329925
benzyl 4-chloro-2-methylbut-2-enoate
CID 85204494
benzyl acetate;carbon monoxide;chromium
CID 11196913
benzyl 2-methylprop-2-enoate;butane
CID 174907722
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019
benzyl acetate;benzyl benzoate
CID 158805672
benzyl acetate;dodecane
CID 138609592

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(acetyloxymethyl)buta-2,3-dienoate?
The IUPAC name of benzyl 2-(acetyloxymethyl)buta-2,3-dienoate (CID 45379262) is benzyl 2-(acetyloxymethyl)buta-2,3-dienoate.
What is the SMILES notation for benzyl 2-(acetyloxymethyl)buta-2,3-dienoate?
The canonical SMILES for benzyl 2-(acetyloxymethyl)buta-2,3-dienoate is C=C=C(COC(C)=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(acetyloxymethyl)buta-2,3-dienoate?
The InChIKey is HRVAAAKVLAPJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-3-13(10-17-11(2)15)14(16)18-9-12-7-5-4-6-8-12/h4-8H,1,9-10H2,2H3.
What are the key properties of benzyl 2-(acetyloxymethyl)buta-2,3-dienoate?
benzyl 2-(acetyloxymethyl)buta-2,3-dienoate has a molecular weight of 246.26 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(acetyloxymethyl)buta-2,3-dienoate is sourced from PubChem (CID 45379262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).