2-oxobutanoyl 3,4,5-trimethoxybenzoate

C14H16O7 — CID 88749228

IUPAC2-oxobutanoyl 3,4,5-trimethoxybenzoate
SMILESCCC(=O)C(=O)OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C14H16O7/c1-5-9(15)14(17)21-13(16)8-6-10(18-2)12(20-4)11(7-8)19-3/h6-7H,5H2,1-4H3
InChIKeyMLVVXXXXVMHMFN-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.37
Rot. Bonds6

About 2-oxobutanoyl 3,4,5-trimethoxybenzoate

2-oxobutanoyl 3,4,5-trimethoxybenzoate (PubChem CID 88749228) has the molecular formula C14H16O7 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-oxobutanoyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name2-oxobutanoyl 3,4,5-trimethoxybenzoate
PubChem CID88749228
Molecular FormulaC14H16O7
Molecular Weight296.28 g/mol
Exact Mass296.09
IUPAC Name2-oxobutanoyl 3,4,5-trimethoxybenzoate
SMILESCCC(=O)C(=O)OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C14H16O7/c1-5-9(15)14(17)21-13(16)8-6-10(18-2)12(20-4)11(7-8)19-3/h6-7H,5H2,1-4H3
InChIKeyMLVVXXXXVMHMFN-UHFFFAOYSA-N
XLogP1.37
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800
iodomethyl 3,4,5-trimethoxybenzoate
CID 19866330
[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
CID 67989294
octyl 3,4,5-trimethoxybenzoate
CID 54343365
butan-2-yl 3,4,5-trimethoxybenzenecarboperoxoate
CID 173267443
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one
CID 67816267
[dibutyl-(3,4,5-trimethoxybenzoyl)oxystannyl] 3,4,5-trimethoxybenzoate
CID 16683185
[2-(ethylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2364022
2-(diethylamino)ethyl 3,4,5-trimethoxybenzoate
CID 20292
1-(3,4,5-trimethoxyphenyl)octan-1-one
CID 114966527
sodium;molecular hydrogen;3,4,5-trimethoxybenzoate
CID 145079800

Frequently Asked Questions

What is the IUPAC name of 2-oxobutanoyl 3,4,5-trimethoxybenzoate?
The IUPAC name of 2-oxobutanoyl 3,4,5-trimethoxybenzoate (CID 88749228) is 2-oxobutanoyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for 2-oxobutanoyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for 2-oxobutanoyl 3,4,5-trimethoxybenzoate is CCC(=O)C(=O)OC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 2-oxobutanoyl 3,4,5-trimethoxybenzoate?
The InChIKey is MLVVXXXXVMHMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O7/c1-5-9(15)14(17)21-13(16)8-6-10(18-2)12(20-4)11(7-8)19-3/h6-7H,5H2,1-4H3.
What are the key properties of 2-oxobutanoyl 3,4,5-trimethoxybenzoate?
2-oxobutanoyl 3,4,5-trimethoxybenzoate has a molecular weight of 296.28 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxobutanoyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 88749228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).