ethyl 3-(5-acetyl-2,3-dimethoxyphenyl)octanoate

C20H30O5 — CID 54041171

IUPACethyl 3-(5-acetyl-2,3-dimethoxyphenyl)octanoate
SMILESCCCCCC(CC(=O)OCC)c1cc(C(C)=O)cc(OC)c1OC
InChIInChI=1S/C20H30O5/c1-6-8-9-10-15(13-19(22)25-7-2)17-11-16(14(3)21)12-18(23-4)20(17)24-5/h11-12,15H,6-10,13H2,1-5H3
InChIKeyLMLLQFCMAYCWRK-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.52
Rot. Bonds11

About ethyl 3-(5-acetyl-2,3-dimethoxyphenyl)octanoate

ethyl 3-(5-acetyl-2,3-dimethoxyphenyl)octanoate (PubChem CID 54041171) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is ethyl 3-(5-acetyl-2,3-dimethoxyphenyl)octanoate.

Molecular Properties

Compound Nameethyl 3-(5-acetyl-2,3-dimethoxyphenyl)octanoate
PubChem CID54041171
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Nameethyl 3-(5-acetyl-2,3-dimethoxyphenyl)octanoate
SMILESCCCCCC(CC(=O)OCC)c1cc(C(C)=O)cc(OC)c1OC
InChIInChI=1S/C20H30O5/c1-6-8-9-10-15(13-19(22)25-7-2)17-11-16(14(3)21)12-18(23-4)20(17)24-5/h11-12,15H,6-10,13H2,1-5H3
InChIKeyLMLLQFCMAYCWRK-UHFFFAOYSA-N
XLogP4.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2,3-dimethoxy-5-nitrophenyl)octanoate
CID 67815034
ethyl 4-(4-acetyl-2,6-dimethoxyphenoxy)butanoate
CID 86752782
ethyl 7-oxo-7-(3,4,5-trimethoxyphenyl)heptanoate
CID 24727690
octyl 3,4,5-trimethoxybenzoate
CID 54343365
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
methyl 3-[2-methoxy-4-(3-methylsulfanylpropoxy)phenyl]octanoate
CID 19348689
1-(3,4,5-trimethoxyphenyl)octan-1-one
CID 114966527
2-(1-ethoxy-1-oxoheptan-3-yl)benzoic acid
CID 154081112
methyl 3-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]octanoate
CID 139784337
ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate
CID 95479616
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
3-[4-(hydroxymethyl)-2-methoxyphenyl]octanoic acid
CID 19348473

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-acetyl-2,3-dimethoxyphenyl)octanoate?
The IUPAC name of ethyl 3-(5-acetyl-2,3-dimethoxyphenyl)octanoate (CID 54041171) is ethyl 3-(5-acetyl-2,3-dimethoxyphenyl)octanoate.
What is the SMILES notation for ethyl 3-(5-acetyl-2,3-dimethoxyphenyl)octanoate?
The canonical SMILES for ethyl 3-(5-acetyl-2,3-dimethoxyphenyl)octanoate is CCCCCC(CC(=O)OCC)c1cc(C(C)=O)cc(OC)c1OC.
What is the InChIKey of ethyl 3-(5-acetyl-2,3-dimethoxyphenyl)octanoate?
The InChIKey is LMLLQFCMAYCWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-6-8-9-10-15(13-19(22)25-7-2)17-11-16(14(3)21)12-18(23-4)20(17)24-5/h11-12,15H,6-10,13H2,1-5H3.
What are the key properties of ethyl 3-(5-acetyl-2,3-dimethoxyphenyl)octanoate?
ethyl 3-(5-acetyl-2,3-dimethoxyphenyl)octanoate has a molecular weight of 350.46 g/mol, XLogP of 4.52, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-acetyl-2,3-dimethoxyphenyl)octanoate is sourced from PubChem (CID 54041171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).