3-[3-(2-methoxyethoxy)propoxy]benzoic acid

C13H18O5 — CID 63073270

IUPAC3-[3-(2-methoxyethoxy)propoxy]benzoic acid
SMILESCOCCOCCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C13H18O5/c1-16-8-9-17-6-3-7-18-12-5-2-4-11(10-12)13(14)15/h2,4-5,10H,3,6-9H2,1H3,(H,14,15)
InChIKeyWDIHNHIFJNJIRH-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.82
Rot. Bonds9

About 3-[3-(2-methoxyethoxy)propoxy]benzoic acid

3-[3-(2-methoxyethoxy)propoxy]benzoic acid (PubChem CID 63073270) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 3-[3-(2-methoxyethoxy)propoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-(2-methoxyethoxy)propoxy]benzoic acid
PubChem CID63073270
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name3-[3-(2-methoxyethoxy)propoxy]benzoic acid
SMILESCOCCOCCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C13H18O5/c1-16-8-9-17-6-3-7-18-12-5-2-4-11(10-12)13(14)15/h2,4-5,10H,3,6-9H2,1H3,(H,14,15)
InChIKeyWDIHNHIFJNJIRH-UHFFFAOYSA-N
XLogP1.82
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-heptoxypropoxy)benzoic acid
CID 63530132
3-[3-(2-propan-2-yloxyethoxy)propoxy]benzoic acid
CID 63073446
3-[3-(3-methoxypropylsulfanyl)propoxy]benzoic acid
CID 63857268
3-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 63072752
1-[3-(4-methoxybutoxy)phenyl]ethanone
CID 57239152
3-[3-(cyclopropylmethoxy)propoxy]benzoic acid
CID 55180706
3-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936296
4-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]benzoic acid
CID 103175922
3-bromo-5-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103406961
3-[2-(cyclopropylmethoxy)ethoxy]benzoic acid
CID 43532308
3-[[bis(2-methoxyethyl)amino]methoxy]benzoic acid
CID 20989136
1-bromo-3-[3-(2-methoxyethoxy)propoxy]benzene
CID 103409891

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methoxyethoxy)propoxy]benzoic acid?
The IUPAC name of 3-[3-(2-methoxyethoxy)propoxy]benzoic acid (CID 63073270) is 3-[3-(2-methoxyethoxy)propoxy]benzoic acid.
What is the SMILES notation for 3-[3-(2-methoxyethoxy)propoxy]benzoic acid?
The canonical SMILES for 3-[3-(2-methoxyethoxy)propoxy]benzoic acid is COCCOCCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-(2-methoxyethoxy)propoxy]benzoic acid?
The InChIKey is WDIHNHIFJNJIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-16-8-9-17-6-3-7-18-12-5-2-4-11(10-12)13(14)15/h2,4-5,10H,3,6-9H2,1H3,(H,14,15).
What are the key properties of 3-[3-(2-methoxyethoxy)propoxy]benzoic acid?
3-[3-(2-methoxyethoxy)propoxy]benzoic acid has a molecular weight of 254.28 g/mol, XLogP of 1.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methoxyethoxy)propoxy]benzoic acid is sourced from PubChem (CID 63073270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).