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

C15H20O4 — CID 107671293

IUPAC2-methyl-4-[3-(oxolan-2-yl)propoxy]benzoic acid
SMILESCc1cc(OCCCC2CCCO2)ccc1C(=O)O
InChIInChI=1S/C15H20O4/c1-11-10-13(6-7-14(11)15(16)17)19-9-3-5-12-4-2-8-18-12/h6-7,10,12H,2-5,8-9H2,1H3,(H,16,17)
InChIKeyPXNUICLPTXEQOC-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.03
Rot. Bonds6

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

2-methyl-4-[3-(oxolan-2-yl)propoxy]benzoic acid (PubChem CID 107671293) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-methyl-4-[3-(oxolan-2-yl)propoxy]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[3-(oxolan-2-yl)propoxy]benzoic acid
PubChem CID107671293
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name2-methyl-4-[3-(oxolan-2-yl)propoxy]benzoic acid
SMILESCc1cc(OCCCC2CCCO2)ccc1C(=O)O
InChIInChI=1S/C15H20O4/c1-11-10-13(6-7-14(11)15(16)17)19-9-3-5-12-4-2-8-18-12/h6-7,10,12H,2-5,8-9H2,1H3,(H,16,17)
InChIKeyPXNUICLPTXEQOC-UHFFFAOYSA-N
XLogP3.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[3-(oxolan-2-yl)propoxy]benzoic acid
CID 65158770
methyl 4-[3-(oxolan-2-yl)propoxy]benzoate
CID 65158529
4-(2-cyclobutylethoxy)-2-methylbenzoic acid
CID 106200438
3-ethoxy-4-[3-(oxolan-2-yl)propoxy]benzoic acid
CID 65161179
3-methyl-2-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 65158626
5-methoxy-2-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 65159007
4-bromo-2-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 65159009
2,6-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonyl chloride
CID 65163378
trifluoro-[2-methyl-4-[2-(oxolan-2-yl)ethoxy]phenyl]boranuide
CID 83140518
[4-[3-(oxolan-2-yl)propoxy]phenyl]boronic acid
CID 65163245
2-[3-(4-tert-butylphenoxy)propyl]oxolane
CID 65170270
5-methyl-3-[3-(oxolan-2-yl)propoxy]thiophene-2-carboxylic acid
CID 65158380

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-(oxolan-2-yl)propoxy]benzoic acid?
The IUPAC name of 2-methyl-4-[3-(oxolan-2-yl)propoxy]benzoic acid (CID 107671293) is 2-methyl-4-[3-(oxolan-2-yl)propoxy]benzoic acid.
What is the SMILES notation for 2-methyl-4-[3-(oxolan-2-yl)propoxy]benzoic acid?
The canonical SMILES for 2-methyl-4-[3-(oxolan-2-yl)propoxy]benzoic acid is Cc1cc(OCCCC2CCCO2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[3-(oxolan-2-yl)propoxy]benzoic acid?
The InChIKey is PXNUICLPTXEQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-11-10-13(6-7-14(11)15(16)17)19-9-3-5-12-4-2-8-18-12/h6-7,10,12H,2-5,8-9H2,1H3,(H,16,17).
What are the key properties of 2-methyl-4-[3-(oxolan-2-yl)propoxy]benzoic acid?
2-methyl-4-[3-(oxolan-2-yl)propoxy]benzoic acid has a molecular weight of 264.32 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(oxolan-2-yl)propoxy]benzoic acid is sourced from PubChem (CID 107671293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).