1-O-methyl 4-O-(2-oxo-2-phenoxyethyl) 2-methylidenebutanedioate

C14H14O6 — CID 139903627

IUPAC1-O-methyl 4-O-(2-oxo-2-phenoxyethyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC(=O)Oc1ccccc1)C(=O)OC
InChIInChI=1S/C14H14O6/c1-10(14(17)18-2)8-12(15)19-9-13(16)20-11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3
InChIKeyUWXYZITZQOXSHX-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.25
Rot. Bonds6

About 1-O-methyl 4-O-(2-oxo-2-phenoxyethyl) 2-methylidenebutanedioate

1-O-methyl 4-O-(2-oxo-2-phenoxyethyl) 2-methylidenebutanedioate (PubChem CID 139903627) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is 1-O-methyl 4-O-(2-oxo-2-phenoxyethyl) 2-methylidenebutanedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-(2-oxo-2-phenoxyethyl) 2-methylidenebutanedioate
PubChem CID139903627
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Name1-O-methyl 4-O-(2-oxo-2-phenoxyethyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC(=O)Oc1ccccc1)C(=O)OC
InChIInChI=1S/C14H14O6/c1-10(14(17)18-2)8-12(15)19-9-13(16)20-11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3
InChIKeyUWXYZITZQOXSHX-UHFFFAOYSA-N
XLogP1.25
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2-methoxyethyl) 4-O-(2-oxo-3-phenylpropyl) 2-methylidenebutanedioate
CID 141044767
3-phenoxycarbonylbut-3-enoic acid
CID 23499954
dimethyl 2-methylidenebutanedioate;styrene
CID 22357357
4-O-(methoxymethyl) 1-O-methyl 2-methylidenebutanedioate
CID 23571779
4-O-ethyl 1-O-methyl 2-methylidenebutanedioate
CID 12527732
(2-oxo-2-phenoxyethyl) (E)-but-2-enoate
CID 139920306
methyl 2-benzylprop-2-enoate
CID 575761
methyl 2-phenoxyprop-2-enoate;toluene
CID 174856414
sodium;1-O-ethyl 3-O-phenyl propanedioate;hydride
CID 175262999
bis(3-methylphenyl) 2-methylidenebutanedioate
CID 71403365
[2-(4-fluorophenoxy)-2-oxoethyl] 2-(methoxymethyl)prop-2-enoate
CID 167657440
ethane;methyl 2-(phenoxymethyl)prop-2-enoate;phenol;propane
CID 160551475

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-(2-oxo-2-phenoxyethyl) 2-methylidenebutanedioate?
The IUPAC name of 1-O-methyl 4-O-(2-oxo-2-phenoxyethyl) 2-methylidenebutanedioate (CID 139903627) is 1-O-methyl 4-O-(2-oxo-2-phenoxyethyl) 2-methylidenebutanedioate.
What is the SMILES notation for 1-O-methyl 4-O-(2-oxo-2-phenoxyethyl) 2-methylidenebutanedioate?
The canonical SMILES for 1-O-methyl 4-O-(2-oxo-2-phenoxyethyl) 2-methylidenebutanedioate is C=C(CC(=O)OCC(=O)Oc1ccccc1)C(=O)OC.
What is the InChIKey of 1-O-methyl 4-O-(2-oxo-2-phenoxyethyl) 2-methylidenebutanedioate?
The InChIKey is UWXYZITZQOXSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6/c1-10(14(17)18-2)8-12(15)19-9-13(16)20-11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3.
What are the key properties of 1-O-methyl 4-O-(2-oxo-2-phenoxyethyl) 2-methylidenebutanedioate?
1-O-methyl 4-O-(2-oxo-2-phenoxyethyl) 2-methylidenebutanedioate has a molecular weight of 278.26 g/mol, XLogP of 1.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-(2-oxo-2-phenoxyethyl) 2-methylidenebutanedioate is sourced from PubChem (CID 139903627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).