4-oxo-4-phenylmethoxybut-2-enoate

C11H9O4- — CID 53421494

IUPAC4-oxo-4-phenylmethoxybut-2-enoate
SMILESO=C([O-])C=CC(=O)OCc1ccccc1
InChIInChI=1S/C11H10O4/c12-10(13)6-7-11(14)15-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)/p-1
InChIKeyQKUGKZFASYQCGO-UHFFFAOYSA-M
MW205.19 g/mol
LogP0.04
Rot. Bonds4

About 4-oxo-4-phenylmethoxybut-2-enoate

4-oxo-4-phenylmethoxybut-2-enoate (PubChem CID 53421494) has the molecular formula C11H9O4- and a molecular weight of 205.19 g/mol. Its IUPAC name is 4-oxo-4-phenylmethoxybut-2-enoate.

Molecular Properties

Compound Name4-oxo-4-phenylmethoxybut-2-enoate
PubChem CID53421494
Molecular FormulaC11H9O4-
Molecular Weight205.19 g/mol
Exact Mass205.05
IUPAC Name4-oxo-4-phenylmethoxybut-2-enoate
SMILESO=C([O-])C=CC(=O)OCc1ccccc1
InChIInChI=1S/C11H10O4/c12-10(13)6-7-11(14)15-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)/p-1
InChIKeyQKUGKZFASYQCGO-UHFFFAOYSA-M
XLogP0.04
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.19
LogP ≤ 50.04
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

methane;bis((Z)-4-oxo-4-phenylmethoxybut-2-enoate);tin(2+)
CID 101318155
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
1-O-benzyl 4-O-nitro (Z)-but-2-enedioate
CID 174849176
benzyl (E)-but-2-enoate
CID 5356259
benzyl (E)-3-methoxyprop-2-enoate
CID 23124979
benzyl (E)-3-cyanoprop-2-enoate
CID 15285348
dibutyltin(2+);4-dodecoxy-4-oxobut-2-enoate;4-oxo-4-phenylmethoxybut-2-enoate
CID 70523715
benzyl hex-2-enoate
CID 3828590
4-O-benzyl 1-O-decyl (Z)-but-2-enedioate
CID 5369272

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-phenylmethoxybut-2-enoate?
The IUPAC name of 4-oxo-4-phenylmethoxybut-2-enoate (CID 53421494) is 4-oxo-4-phenylmethoxybut-2-enoate.
What is the SMILES notation for 4-oxo-4-phenylmethoxybut-2-enoate?
The canonical SMILES for 4-oxo-4-phenylmethoxybut-2-enoate is O=C([O-])C=CC(=O)OCc1ccccc1.
What is the InChIKey of 4-oxo-4-phenylmethoxybut-2-enoate?
The InChIKey is QKUGKZFASYQCGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10O4/c12-10(13)6-7-11(14)15-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)/p-1.
What are the key properties of 4-oxo-4-phenylmethoxybut-2-enoate?
4-oxo-4-phenylmethoxybut-2-enoate has a molecular weight of 205.19 g/mol, XLogP of 0.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-phenylmethoxybut-2-enoate is sourced from PubChem (CID 53421494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).