formic acid;1-(2,4,5-triethoxyphenyl)butan-1-one

C17H26O6 — CID 166142099

IUPACformic acid;1-(2,4,5-triethoxyphenyl)butan-1-one
SMILESCCCC(=O)c1cc(OCC)c(OCC)cc1OCC.O=CO
InChIInChI=1S/C16H24O4.CH2O2/c1-5-9-13(17)12-10-15(19-7-3)16(20-8-4)11-14(12)18-6-2;2-1-3/h10-11H,5-9H2,1-4H3;1H,(H,2,3)
InChIKeyOEOPSLPEPRPJAU-UHFFFAOYSA-N
MW326.39 g/mol
LogP3.57
Rot. Bonds9

About formic acid;1-(2,4,5-triethoxyphenyl)butan-1-one

formic acid;1-(2,4,5-triethoxyphenyl)butan-1-one (PubChem CID 166142099) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is formic acid;1-(2,4,5-triethoxyphenyl)butan-1-one.

Molecular Properties

Compound Nameformic acid;1-(2,4,5-triethoxyphenyl)butan-1-one
PubChem CID166142099
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Nameformic acid;1-(2,4,5-triethoxyphenyl)butan-1-one
SMILESCCCC(=O)c1cc(OCC)c(OCC)cc1OCC.O=CO
InChIInChI=1S/C16H24O4.CH2O2/c1-5-9-13(17)12-10-15(19-7-3)16(20-8-4)11-14(12)18-6-2;2-1-3/h10-11H,5-9H2,1-4H3;1H,(H,2,3)
InChIKeyOEOPSLPEPRPJAU-UHFFFAOYSA-N
XLogP3.57
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-ethoxy-4,5-dimethoxyphenyl)-4-oxobutanoic acid
CID 21430095
1-(2,4-diethoxy-5-hydroxyphenyl)-3-hydroxypropan-1-one
CID 71370054
1-(2-amino-5-ethoxyphenyl)butan-1-one
CID 83987893
1-(2-ethoxy-4,5-dimethylphenyl)propan-1-one
CID 82053867
4-(2-bromo-4,5-diethoxyphenyl)-4-oxobutanoic acid
CID 43330587
2-(3-bromo-2-hydroxypropanoyl)oxyethyl 4-oxo-4-(2,4,5-triethoxyphenyl)butanoate
CID 167179504
methyl 4-(5-chloro-2-ethoxy-4-methylphenyl)-4-oxobutanoate
CID 82553262
1-(2-ethoxy-5-methylphenyl)nonan-1-one
CID 65447426
2-(diethylamino)-1-(2-ethoxy-4,5-dimethylphenyl)ethanone
CID 82053889
2-chloro-1-(4,5-dichloro-2-ethoxyphenyl)ethanone
CID 82553894
1-(2-amino-5-propoxyphenyl)butan-1-one
CID 112541199
4-(4,5-diethoxy-2-methylphenyl)-4-oxo-N-phenylbutanamide
CID 46210565

Frequently Asked Questions

What is the IUPAC name of formic acid;1-(2,4,5-triethoxyphenyl)butan-1-one?
The IUPAC name of formic acid;1-(2,4,5-triethoxyphenyl)butan-1-one (CID 166142099) is formic acid;1-(2,4,5-triethoxyphenyl)butan-1-one.
What is the SMILES notation for formic acid;1-(2,4,5-triethoxyphenyl)butan-1-one?
The canonical SMILES for formic acid;1-(2,4,5-triethoxyphenyl)butan-1-one is CCCC(=O)c1cc(OCC)c(OCC)cc1OCC.O=CO.
What is the InChIKey of formic acid;1-(2,4,5-triethoxyphenyl)butan-1-one?
The InChIKey is OEOPSLPEPRPJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4.CH2O2/c1-5-9-13(17)12-10-15(19-7-3)16(20-8-4)11-14(12)18-6-2;2-1-3/h10-11H,5-9H2,1-4H3;1H,(H,2,3).
What are the key properties of formic acid;1-(2,4,5-triethoxyphenyl)butan-1-one?
formic acid;1-(2,4,5-triethoxyphenyl)butan-1-one has a molecular weight of 326.39 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-(2,4,5-triethoxyphenyl)butan-1-one is sourced from PubChem (CID 166142099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).