3-O-[2-(4-methoxyphenyl)-2-oxoethyl] 1-O-methyl 2-methylpropanedioate

C14H16O6 — CID 175383206

IUPAC3-O-[2-(4-methoxyphenyl)-2-oxoethyl] 1-O-methyl 2-methylpropanedioate
SMILESCOC(=O)C(C)C(=O)OCC(=O)c1ccc(OC)cc1
InChIInChI=1S/C14H16O6/c1-9(13(16)19-3)14(17)20-8-12(15)10-4-6-11(18-2)7-5-10/h4-7,9H,8H2,1-3H3
InChIKeyLTNRKVKUEDHETA-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.23
Rot. Bonds6

About 3-O-[2-(4-methoxyphenyl)-2-oxoethyl] 1-O-methyl 2-methylpropanedioate

3-O-[2-(4-methoxyphenyl)-2-oxoethyl] 1-O-methyl 2-methylpropanedioate (PubChem CID 175383206) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-O-[2-(4-methoxyphenyl)-2-oxoethyl] 1-O-methyl 2-methylpropanedioate.

Molecular Properties

Compound Name3-O-[2-(4-methoxyphenyl)-2-oxoethyl] 1-O-methyl 2-methylpropanedioate
PubChem CID175383206
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name3-O-[2-(4-methoxyphenyl)-2-oxoethyl] 1-O-methyl 2-methylpropanedioate
SMILESCOC(=O)C(C)C(=O)OCC(=O)c1ccc(OC)cc1
InChIInChI=1S/C14H16O6/c1-9(13(16)19-3)14(17)20-8-12(15)10-4-6-11(18-2)7-5-10/h4-7,9H,8H2,1-3H3
InChIKeyLTNRKVKUEDHETA-UHFFFAOYSA-N
XLogP1.23
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 2-hydroxypropanoate
CID 70980265
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617103
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2415202
[2-(4-ethylphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 902766
[2-(4-methoxyphenyl)-2-oxoethyl] N-phenylcarbamate
CID 58710916
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854515
[2-(4-methoxyphenyl)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate
CID 18991470
2-methoxy-1-[4-(4-methoxyphenyl)phenyl]ethanone
CID 82053413
[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568416
ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035569
[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-acetamido-3-phenylpropanoate
CID 7371261

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-(4-methoxyphenyl)-2-oxoethyl] 1-O-methyl 2-methylpropanedioate?
The IUPAC name of 3-O-[2-(4-methoxyphenyl)-2-oxoethyl] 1-O-methyl 2-methylpropanedioate (CID 175383206) is 3-O-[2-(4-methoxyphenyl)-2-oxoethyl] 1-O-methyl 2-methylpropanedioate.
What is the SMILES notation for 3-O-[2-(4-methoxyphenyl)-2-oxoethyl] 1-O-methyl 2-methylpropanedioate?
The canonical SMILES for 3-O-[2-(4-methoxyphenyl)-2-oxoethyl] 1-O-methyl 2-methylpropanedioate is COC(=O)C(C)C(=O)OCC(=O)c1ccc(OC)cc1.
What is the InChIKey of 3-O-[2-(4-methoxyphenyl)-2-oxoethyl] 1-O-methyl 2-methylpropanedioate?
The InChIKey is LTNRKVKUEDHETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c1-9(13(16)19-3)14(17)20-8-12(15)10-4-6-11(18-2)7-5-10/h4-7,9H,8H2,1-3H3.
What are the key properties of 3-O-[2-(4-methoxyphenyl)-2-oxoethyl] 1-O-methyl 2-methylpropanedioate?
3-O-[2-(4-methoxyphenyl)-2-oxoethyl] 1-O-methyl 2-methylpropanedioate has a molecular weight of 280.28 g/mol, XLogP of 1.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-(4-methoxyphenyl)-2-oxoethyl] 1-O-methyl 2-methylpropanedioate is sourced from PubChem (CID 175383206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).