4-oxo-4-(2,4,5-triethoxyphenyl)butanoic acid

C16H22O6 — CID 5536

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IUPAC4-oxo-4-(2,4,5-triethoxyphenyl)butanoic acid
SMILESCCOc1cc(OCC)c(C(=O)CCC(=O)O)cc1OCC
InChIInChI=1S/C16H22O6/c1-4-20-13-10-15(22-6-3)14(21-5-2)9-11(13)12(17)7-8-16(18)19/h9-10H,4-8H2,1-3H3,(H,18,19)
InChIKeyYPTFHLJNWSJXKG-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.93
Rot. Bonds10

About 4-oxo-4-(2,4,5-triethoxyphenyl)butanoic acid

4-oxo-4-(2,4,5-triethoxyphenyl)butanoic acid (PubChem CID 5536) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is 4-oxo-4-(2,4,5-triethoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(2,4,5-triethoxyphenyl)butanoic acid
PubChem CID5536
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name4-oxo-4-(2,4,5-triethoxyphenyl)butanoic acid
SMILESCCOc1cc(OCC)c(C(=O)CCC(=O)O)cc1OCC
InChIInChI=1S/C16H22O6/c1-4-20-13-10-15(22-6-3)14(21-5-2)9-11(13)12(17)7-8-16(18)19/h9-10H,4-8H2,1-3H3,(H,18,19)
InChIKeyYPTFHLJNWSJXKG-UHFFFAOYSA-N
XLogP2.93
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 68077
Diosmetin
CID 5281612
Syringic Acid
CID 10742
Nobiletin
CID 72344
Isorhamnetin
CID 5281654
2,4,5-Trimethoxybenzaldehyde
CID 20525
Glycitein
CID 5317750
3,4,5-Trimethoxybenzoic Acid
CID 8357
Tectorigenin
CID 5281811
Hispidulin
CID 5281628
Eupatilin
CID 5273755
Chrysoeriol
CID 5280666

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(2,4,5-triethoxyphenyl)butanoic acid?
The IUPAC name of 4-oxo-4-(2,4,5-triethoxyphenyl)butanoic acid (CID 5536) is 4-oxo-4-(2,4,5-triethoxyphenyl)butanoic acid.
What is the SMILES notation for 4-oxo-4-(2,4,5-triethoxyphenyl)butanoic acid?
The canonical SMILES for 4-oxo-4-(2,4,5-triethoxyphenyl)butanoic acid is CCOc1cc(OCC)c(C(=O)CCC(=O)O)cc1OCC.
What is the InChIKey of 4-oxo-4-(2,4,5-triethoxyphenyl)butanoic acid?
The InChIKey is YPTFHLJNWSJXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-4-20-13-10-15(22-6-3)14(21-5-2)9-11(13)12(17)7-8-16(18)19/h9-10H,4-8H2,1-3H3,(H,18,19).
What are the key properties of 4-oxo-4-(2,4,5-triethoxyphenyl)butanoic acid?
4-oxo-4-(2,4,5-triethoxyphenyl)butanoic acid has a molecular weight of 310.35 g/mol, XLogP of 2.93, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(2,4,5-triethoxyphenyl)butanoic acid is sourced from PubChem (CID 5536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).