1-O-benzyl 4-O-ethyl 2-ethenylidenebutanedioate

C15H16O4 — CID 86074965

IUPAC1-O-benzyl 4-O-ethyl 2-ethenylidenebutanedioate
SMILESC=C=C(CC(=O)OCC)C(=O)OCc1ccccc1
InChIInChI=1S/C15H16O4/c1-3-13(10-14(16)18-4-2)15(17)19-11-12-8-6-5-7-9-12/h5-9H,1,4,10-11H2,2H3
InChIKeyLDBVUOGKJGOETM-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.39
Rot. Bonds6

About 1-O-benzyl 4-O-ethyl 2-ethenylidenebutanedioate

1-O-benzyl 4-O-ethyl 2-ethenylidenebutanedioate (PubChem CID 86074965) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-O-benzyl 4-O-ethyl 2-ethenylidenebutanedioate.

Molecular Properties

Compound Name1-O-benzyl 4-O-ethyl 2-ethenylidenebutanedioate
PubChem CID86074965
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name1-O-benzyl 4-O-ethyl 2-ethenylidenebutanedioate
SMILESC=C=C(CC(=O)OCC)C(=O)OCc1ccccc1
InChIInChI=1S/C15H16O4/c1-3-13(10-14(16)18-4-2)15(17)19-11-12-8-6-5-7-9-12/h5-9H,1,4,10-11H2,2H3
InChIKeyLDBVUOGKJGOETM-UHFFFAOYSA-N
XLogP2.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.39
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 2-(acetyloxymethyl)buta-2,3-dienoate
CID 45379262
3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
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ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
benzyl 2-[(ethoxycarbonylamino)-phenylmethyl]buta-2,3-dienoate
CID 74832949
benzyl benzoate;ethyl 3-oxobutanoate
CID 174984121
1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104
ethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 68727772
ethyl 3-oxo-5-(phenylmethoxycarbonylamino)pentanoate
CID 15195445
benzyl 2-methylprop-2-enoate;butane
CID 174907722
ethyl 2-phenylacetate
CID 7590
1-O-tert-butyl 2-O,3-O-diethyl (Z)-1-phenylmethoxyprop-1-ene-1,2,3-tricarboxylate
CID 178171667
ethyl (E)-2-ethenylidene-5-phenylpent-4-enoate
CID 101441140

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-ethyl 2-ethenylidenebutanedioate?
The IUPAC name of 1-O-benzyl 4-O-ethyl 2-ethenylidenebutanedioate (CID 86074965) is 1-O-benzyl 4-O-ethyl 2-ethenylidenebutanedioate.
What is the SMILES notation for 1-O-benzyl 4-O-ethyl 2-ethenylidenebutanedioate?
The canonical SMILES for 1-O-benzyl 4-O-ethyl 2-ethenylidenebutanedioate is C=C=C(CC(=O)OCC)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 4-O-ethyl 2-ethenylidenebutanedioate?
The InChIKey is LDBVUOGKJGOETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-3-13(10-14(16)18-4-2)15(17)19-11-12-8-6-5-7-9-12/h5-9H,1,4,10-11H2,2H3.
What are the key properties of 1-O-benzyl 4-O-ethyl 2-ethenylidenebutanedioate?
1-O-benzyl 4-O-ethyl 2-ethenylidenebutanedioate has a molecular weight of 260.29 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-ethyl 2-ethenylidenebutanedioate is sourced from PubChem (CID 86074965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).