3-(2,3,4-triethoxyphenyl)hexanoic acid

C18H28O5 — CID 83958183

IUPAC3-(2,3,4-triethoxyphenyl)hexanoic acid
SMILESCCCC(CC(=O)O)c1ccc(OCC)c(OCC)c1OCC
InChIInChI=1S/C18H28O5/c1-5-9-13(12-16(19)20)14-10-11-15(21-6-2)18(23-8-4)17(14)22-7-3/h10-11,13H,5-9,12H2,1-4H3,(H,19,20)
InChIKeyMKBDKPXOECNTEI-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.24
Rot. Bonds11

About 3-(2,3,4-triethoxyphenyl)hexanoic acid

3-(2,3,4-triethoxyphenyl)hexanoic acid (PubChem CID 83958183) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is 3-(2,3,4-triethoxyphenyl)hexanoic acid.

Molecular Properties

Compound Name3-(2,3,4-triethoxyphenyl)hexanoic acid
PubChem CID83958183
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name3-(2,3,4-triethoxyphenyl)hexanoic acid
SMILESCCCC(CC(=O)O)c1ccc(OCC)c(OCC)c1OCC
InChIInChI=1S/C18H28O5/c1-5-9-13(12-16(19)20)14-10-11-15(21-6-2)18(23-8-4)17(14)22-7-3/h10-11,13H,5-9,12H2,1-4H3,(H,19,20)
InChIKeyMKBDKPXOECNTEI-UHFFFAOYSA-N
XLogP4.24
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-tert-butyl-2-ethoxyphenyl)hexanoic acid
CID 83958349
3-(2-methoxy-5-methylphenyl)hexanoic acid
CID 112501926
3-[2-methoxy-4-(trifluoromethyl)phenyl]hexanoic acid
CID 83949778
5-(2,3,4-triethoxyphenyl)heptan-2-amine
CID 83934242
3-(3-propan-2-yl-4-propoxyphenyl)hexanoic acid
CID 83958301
3-(3,5-dimethyl-2-propoxyphenyl)hexanoic acid
CID 83959167
3-(2-ethoxy-5-methylphenyl)pentanoic acid
CID 83958110
3-(3-methoxy-4-propoxyphenyl)hexanoic acid
CID 83958717
3-[2-(aminomethyl)-4-methylphenyl]hexanoic acid
CID 142774633
3-(5-chloro-2,3,4-trimethoxyphenyl)hexanoic acid
CID 83957317
3-ethoxy-2-pentan-2-yloxybenzoic acid
CID 107890294
[6-[1-[3,4-diethoxy-2-(2-methylprop-2-enoyloxy)phenyl]propyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate
CID 67798557

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4-triethoxyphenyl)hexanoic acid?
The IUPAC name of 3-(2,3,4-triethoxyphenyl)hexanoic acid (CID 83958183) is 3-(2,3,4-triethoxyphenyl)hexanoic acid.
What is the SMILES notation for 3-(2,3,4-triethoxyphenyl)hexanoic acid?
The canonical SMILES for 3-(2,3,4-triethoxyphenyl)hexanoic acid is CCCC(CC(=O)O)c1ccc(OCC)c(OCC)c1OCC.
What is the InChIKey of 3-(2,3,4-triethoxyphenyl)hexanoic acid?
The InChIKey is MKBDKPXOECNTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O5/c1-5-9-13(12-16(19)20)14-10-11-15(21-6-2)18(23-8-4)17(14)22-7-3/h10-11,13H,5-9,12H2,1-4H3,(H,19,20).
What are the key properties of 3-(2,3,4-triethoxyphenyl)hexanoic acid?
3-(2,3,4-triethoxyphenyl)hexanoic acid has a molecular weight of 324.42 g/mol, XLogP of 4.24, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4-triethoxyphenyl)hexanoic acid is sourced from PubChem (CID 83958183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).