3-ethoxy-4-[3-(oxolan-2-yl)propoxy]benzoic acid

C16H22O5 — CID 65161179

IUPAC3-ethoxy-4-[3-(oxolan-2-yl)propoxy]benzoic acid
SMILESCCOc1cc(C(=O)O)ccc1OCCCC1CCCO1
InChIInChI=1S/C16H22O5/c1-2-19-15-11-12(16(17)18)7-8-14(15)21-10-4-6-13-5-3-9-20-13/h7-8,11,13H,2-6,9-10H2,1H3,(H,17,18)
InChIKeyYMKWZFFOBSIPEU-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.12
Rot. Bonds8

About 3-ethoxy-4-[3-(oxolan-2-yl)propoxy]benzoic acid

3-ethoxy-4-[3-(oxolan-2-yl)propoxy]benzoic acid (PubChem CID 65161179) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-ethoxy-4-[3-(oxolan-2-yl)propoxy]benzoic acid.

Molecular Properties

Compound Name3-ethoxy-4-[3-(oxolan-2-yl)propoxy]benzoic acid
PubChem CID65161179
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name3-ethoxy-4-[3-(oxolan-2-yl)propoxy]benzoic acid
SMILESCCOc1cc(C(=O)O)ccc1OCCCC1CCCO1
InChIInChI=1S/C16H22O5/c1-2-19-15-11-12(16(17)18)7-8-14(15)21-10-4-6-13-5-3-9-20-13/h7-8,11,13H,2-6,9-10H2,1H3,(H,17,18)
InChIKeyYMKWZFFOBSIPEU-UHFFFAOYSA-N
XLogP3.12
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.12
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

2-[3-[4-(bromomethyl)-2-ethoxyphenoxy]propyl]oxolane
CID 65163140
4-methyl-2-[3-(oxolan-2-yl)propoxy]benzoic acid
CID 65158770
2-[2-ethoxy-4-[2-(oxolan-2-yl)ethylcarbamoyl]phenoxy]acetic acid
CID 119180117
5-ethyl-3-[3-(oxolan-2-yl)propoxy]thiophene-2-carboxylic acid
CID 65158382
3-ethoxy-4-(4-methoxybutoxy)benzoic acid
CID 104647711
2-methyl-4-[3-(oxolan-2-yl)propoxy]benzoic acid
CID 107671293
2-(oxolan-2-yl)ethyl 3-amino-4-ethoxybenzoate
CID 65166568
3-methoxy-4-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide
CID 65160952
5-methyl-3-[3-(oxolan-2-yl)propoxy]thiophene-2-carboxylic acid
CID 65158380
2-[2-ethoxy-4-[ethyl(oxolan-2-ylmethyl)carbamoyl]phenoxy]acetic acid
CID 119182463
oxolan-2-ylmethyl 3-ethoxy-4-methoxybenzoate
CID 86913835
2-[3-(4-bromo-2-methylphenoxy)propyl]oxolane
CID 65161593

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[3-(oxolan-2-yl)propoxy]benzoic acid?
The IUPAC name of 3-ethoxy-4-[3-(oxolan-2-yl)propoxy]benzoic acid (CID 65161179) is 3-ethoxy-4-[3-(oxolan-2-yl)propoxy]benzoic acid.
What is the SMILES notation for 3-ethoxy-4-[3-(oxolan-2-yl)propoxy]benzoic acid?
The canonical SMILES for 3-ethoxy-4-[3-(oxolan-2-yl)propoxy]benzoic acid is CCOc1cc(C(=O)O)ccc1OCCCC1CCCO1.
What is the InChIKey of 3-ethoxy-4-[3-(oxolan-2-yl)propoxy]benzoic acid?
The InChIKey is YMKWZFFOBSIPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-2-19-15-11-12(16(17)18)7-8-14(15)21-10-4-6-13-5-3-9-20-13/h7-8,11,13H,2-6,9-10H2,1H3,(H,17,18).
What are the key properties of 3-ethoxy-4-[3-(oxolan-2-yl)propoxy]benzoic acid?
3-ethoxy-4-[3-(oxolan-2-yl)propoxy]benzoic acid has a molecular weight of 294.35 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[3-(oxolan-2-yl)propoxy]benzoic acid is sourced from PubChem (CID 65161179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).