1-O-benzyl 4-O-(4-methylidene-2-oxocyclopentyl) (E)-but-2-enedioate

C17H16O5 — CID 159195032

IUPAC1-O-benzyl 4-O-(4-methylidene-2-oxocyclopentyl) (E)-but-2-enedioate
SMILESC=C1CC(=O)C(OC(=O)/C=C/C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H16O5/c1-12-9-14(18)15(10-12)22-17(20)8-7-16(19)21-11-13-5-3-2-4-6-13/h2-8,15H,1,9-11H2/b8-7+
InChIKeyFCORQSZXUUMKLK-BQYQJAHWSA-N
MW300.31 g/mol
LogP2.12
Rot. Bonds5

About 1-O-benzyl 4-O-(4-methylidene-2-oxocyclopentyl) (E)-but-2-enedioate

1-O-benzyl 4-O-(4-methylidene-2-oxocyclopentyl) (E)-but-2-enedioate (PubChem CID 159195032) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 1-O-benzyl 4-O-(4-methylidene-2-oxocyclopentyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-benzyl 4-O-(4-methylidene-2-oxocyclopentyl) (E)-but-2-enedioate
PubChem CID159195032
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name1-O-benzyl 4-O-(4-methylidene-2-oxocyclopentyl) (E)-but-2-enedioate
SMILESC=C1CC(=O)C(OC(=O)/C=C/C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H16O5/c1-12-9-14(18)15(10-12)22-17(20)8-7-16(19)21-11-13-5-3-2-4-6-13/h2-8,15H,1,9-11H2/b8-7+
InChIKeyFCORQSZXUUMKLK-BQYQJAHWSA-N
XLogP2.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-4-phenylmethoxybut-2-enoate
CID 53421494
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
1-O-benzyl 4-O-fluoro (E)-but-2-enedioate
CID 174410585
benzyl (E)-3-aminoprop-2-enoate
CID 12649137
methane;bis((Z)-4-oxo-4-phenylmethoxybut-2-enoate);tin(2+)
CID 101318155
benzyl (E)-but-2-enoate
CID 5356259
1-O-benzyl 4-O-nitro (Z)-but-2-enedioate
CID 174849176
1-O-benzyl 4-O-(4-methylidene-2-oxocyclopentyl) (E)-but-2-enedioate;4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(4-methylidene-2-oxocyclopentyl) (E)-but-2-enedioate;4-O-(4-methylidene-2-oxocyclopentyl) 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate;4-O-(4-methylidene-2-oxocyclopentyl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate;4-O-(4-methylidene-2-oxocyclopentyl) 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate;(E)-4-(4-methylidene-2-oxocyclopentyl)oxy-4-oxobut-2-enoic acid;1-O-methyl 4-O-(1-methyl-5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate
CID 159195028
benzyl (E)-3-cyanoprop-2-enoate
CID 15285348
benzyl (E)-3-methoxyprop-2-enoate
CID 23124979
benzyl prop-2-enoate;but-2-enedioic acid
CID 70273802

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-(4-methylidene-2-oxocyclopentyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-benzyl 4-O-(4-methylidene-2-oxocyclopentyl) (E)-but-2-enedioate (CID 159195032) is 1-O-benzyl 4-O-(4-methylidene-2-oxocyclopentyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-benzyl 4-O-(4-methylidene-2-oxocyclopentyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-benzyl 4-O-(4-methylidene-2-oxocyclopentyl) (E)-but-2-enedioate is C=C1CC(=O)C(OC(=O)/C=C/C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 4-O-(4-methylidene-2-oxocyclopentyl) (E)-but-2-enedioate?
The InChIKey is FCORQSZXUUMKLK-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H16O5/c1-12-9-14(18)15(10-12)22-17(20)8-7-16(19)21-11-13-5-3-2-4-6-13/h2-8,15H,1,9-11H2/b8-7+.
What are the key properties of 1-O-benzyl 4-O-(4-methylidene-2-oxocyclopentyl) (E)-but-2-enedioate?
1-O-benzyl 4-O-(4-methylidene-2-oxocyclopentyl) (E)-but-2-enedioate has a molecular weight of 300.31 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-(4-methylidene-2-oxocyclopentyl) (E)-but-2-enedioate is sourced from PubChem (CID 159195032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).