4-(3,4,5-trimethoxyphenoxy)butanoic acid

C13H18O6 — CID 11219431

IUPAC4-(3,4,5-trimethoxyphenoxy)butanoic acid
SMILESCOc1cc(OCCCC(=O)O)cc(OC)c1OC
InChIInChI=1S/C13H18O6/c1-16-10-7-9(19-6-4-5-12(14)15)8-11(17-2)13(10)18-3/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeyUHMWDNGPSRHKRG-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.96
Rot. Bonds8

About 4-(3,4,5-trimethoxyphenoxy)butanoic acid

4-(3,4,5-trimethoxyphenoxy)butanoic acid (PubChem CID 11219431) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is 4-(3,4,5-trimethoxyphenoxy)butanoic acid.

Molecular Properties

Compound Name4-(3,4,5-trimethoxyphenoxy)butanoic acid
PubChem CID11219431
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name4-(3,4,5-trimethoxyphenoxy)butanoic acid
SMILESCOc1cc(OCCCC(=O)O)cc(OC)c1OC
InChIInChI=1S/C13H18O6/c1-16-10-7-9(19-6-4-5-12(14)15)8-11(17-2)13(10)18-3/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeyUHMWDNGPSRHKRG-UHFFFAOYSA-N
XLogP1.96
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(aminomethyl)-3,5-dimethoxyphenoxy]butanoic acid
CID 68627883
4-(3,5-dimethoxyphenoxy)butanoic acid
CID 43351586
4-(5-amino-2,3-dimethoxyphenoxy)butanoic acid;hydrochloride
CID 159677080
4-(4-formyl-3-methoxyphenoxy)butanoic acid
CID 2759226
4-(3-fluoro-4-methoxyphenoxy)butanoic acid
CID 14661621
1,2,3-trimethoxy-5-(5-phenoxypentoxy)benzene
CID 141201011
8-[(3,4,5-trimethoxybenzoyl)amino]octanoic acid
CID 22040273
6-[(3,4,5-trimethoxybenzoyl)amino]hexanoic acid
CID 30627
2-(3,4,5-trimethoxyphenoxy)acetyl bromide
CID 22573940
5-[[2,6-dimethoxy-4-[5-(methylamino)-5-oxopentoxy]phenyl]methylamino]-5-oxopentanoic acid
CID 90393911
6-[4-(hydroxymethyl)-3-methoxyphenoxy]hexanoic acid
CID 67259239
3-(3,4,5-trimethoxyphenoxy)propyl (Z)-3-aminobut-2-enoate
CID 70026671

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,5-trimethoxyphenoxy)butanoic acid?
The IUPAC name of 4-(3,4,5-trimethoxyphenoxy)butanoic acid (CID 11219431) is 4-(3,4,5-trimethoxyphenoxy)butanoic acid.
What is the SMILES notation for 4-(3,4,5-trimethoxyphenoxy)butanoic acid?
The canonical SMILES for 4-(3,4,5-trimethoxyphenoxy)butanoic acid is COc1cc(OCCCC(=O)O)cc(OC)c1OC.
What is the InChIKey of 4-(3,4,5-trimethoxyphenoxy)butanoic acid?
The InChIKey is UHMWDNGPSRHKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c1-16-10-7-9(19-6-4-5-12(14)15)8-11(17-2)13(10)18-3/h7-8H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 4-(3,4,5-trimethoxyphenoxy)butanoic acid?
4-(3,4,5-trimethoxyphenoxy)butanoic acid has a molecular weight of 270.28 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,5-trimethoxyphenoxy)butanoic acid is sourced from PubChem (CID 11219431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).