2-(3-ethoxypropoxy)-4-methylbenzoic acid

C13H18O4 — CID 65176172

IUPAC2-(3-ethoxypropoxy)-4-methylbenzoic acid
SMILESCCOCCCOc1cc(C)ccc1C(=O)O
InChIInChI=1S/C13H18O4/c1-3-16-7-4-8-17-12-9-10(2)5-6-11(12)13(14)15/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,15)
InChIKeyFCQJKZONHWCPHP-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.50
Rot. Bonds7

About 2-(3-ethoxypropoxy)-4-methylbenzoic acid

2-(3-ethoxypropoxy)-4-methylbenzoic acid (PubChem CID 65176172) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2-(3-ethoxypropoxy)-4-methylbenzoic acid.

Molecular Properties

Compound Name2-(3-ethoxypropoxy)-4-methylbenzoic acid
PubChem CID65176172
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name2-(3-ethoxypropoxy)-4-methylbenzoic acid
SMILESCCOCCCOc1cc(C)ccc1C(=O)O
InChIInChI=1S/C13H18O4/c1-3-16-7-4-8-17-12-9-10(2)5-6-11(12)13(14)15/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,15)
InChIKeyFCQJKZONHWCPHP-UHFFFAOYSA-N
XLogP2.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.50
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

2-(2-ethoxyethoxy)-4-methylbenzoic acid
CID 60676352
2-(4-bromobutoxy)-4-methylbenzoic acid
CID 19039706
4-methyl-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 113326212
2-(3,3-dimethylbutoxy)-4-methylbenzoic acid
CID 61379519
4-methyl-2-[4-(methylamino)-4-oxobutoxy]benzoic acid
CID 63892228
4-methyl-2-[2-(2-methylphenoxy)ethoxy]benzoic acid
CID 60651665
2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid
CID 175656787
2-[2-(dipropylamino)-2-oxoethoxy]-4-methylbenzoic acid
CID 61379186
3-(3-ethoxypropoxy)pyridine-4-carboxylic acid
CID 81446404
4-methyl-2-pent-3-ynoxybenzoic acid
CID 104804076
4-methyl-2-prop-2-enoxybenzoic acid
CID 23510388
6-(3-ethoxypropoxy)-1,3-benzodioxole-5-carboxylic acid
CID 65175519

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropoxy)-4-methylbenzoic acid?
The IUPAC name of 2-(3-ethoxypropoxy)-4-methylbenzoic acid (CID 65176172) is 2-(3-ethoxypropoxy)-4-methylbenzoic acid.
What is the SMILES notation for 2-(3-ethoxypropoxy)-4-methylbenzoic acid?
The canonical SMILES for 2-(3-ethoxypropoxy)-4-methylbenzoic acid is CCOCCCOc1cc(C)ccc1C(=O)O.
What is the InChIKey of 2-(3-ethoxypropoxy)-4-methylbenzoic acid?
The InChIKey is FCQJKZONHWCPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-16-7-4-8-17-12-9-10(2)5-6-11(12)13(14)15/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,15).
What are the key properties of 2-(3-ethoxypropoxy)-4-methylbenzoic acid?
2-(3-ethoxypropoxy)-4-methylbenzoic acid has a molecular weight of 238.28 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropoxy)-4-methylbenzoic acid is sourced from PubChem (CID 65176172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).