2-(2-ethoxyethoxy)-4-methylbenzoic acid

C12H16O4 — CID 60676352

IUPAC2-(2-ethoxyethoxy)-4-methylbenzoic acid
SMILESCCOCCOc1cc(C)ccc1C(=O)O
InChIInChI=1S/C12H16O4/c1-3-15-6-7-16-11-8-9(2)4-5-10(11)12(13)14/h4-5,8H,3,6-7H2,1-2H3,(H,13,14)
InChIKeyNTQFFPFWRDMTAJ-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.11
Rot. Bonds6

About 2-(2-ethoxyethoxy)-4-methylbenzoic acid

2-(2-ethoxyethoxy)-4-methylbenzoic acid (PubChem CID 60676352) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-(2-ethoxyethoxy)-4-methylbenzoic acid.

Molecular Properties

Compound Name2-(2-ethoxyethoxy)-4-methylbenzoic acid
PubChem CID60676352
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2-(2-ethoxyethoxy)-4-methylbenzoic acid
SMILESCCOCCOc1cc(C)ccc1C(=O)O
InChIInChI=1S/C12H16O4/c1-3-15-6-7-16-11-8-9(2)4-5-10(11)12(13)14/h4-5,8H,3,6-7H2,1-2H3,(H,13,14)
InChIKeyNTQFFPFWRDMTAJ-UHFFFAOYSA-N
XLogP2.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.11
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-(3-ethoxypropoxy)-4-methylbenzoic acid
CID 65176172
4-methyl-2-[2-(2-methylphenoxy)ethoxy]benzoic acid
CID 60651665
2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid
CID 175656787
N-[1-[2-(2-ethoxyethoxy)-4-methylphenyl]ethylidene]hydroxylamine
CID 77003544
2-(4-bromobutoxy)-4-methylbenzoic acid
CID 19039706
2-(3,3-dimethylbutoxy)-4-methylbenzoic acid
CID 61379519
2-[2-(dipropylamino)-2-oxoethoxy]-4-methylbenzoic acid
CID 61379186
4-methyl-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 113326212
4-methyl-2-pent-3-ynoxybenzoic acid
CID 104804076
5-bromo-2-(2-ethoxyethoxy)benzoic acid
CID 43387801
4-methyl-2-[4-(methylamino)-4-oxobutoxy]benzoic acid
CID 63892228
4-methyl-2-prop-2-enoxybenzoic acid
CID 23510388

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethoxy)-4-methylbenzoic acid?
The IUPAC name of 2-(2-ethoxyethoxy)-4-methylbenzoic acid (CID 60676352) is 2-(2-ethoxyethoxy)-4-methylbenzoic acid.
What is the SMILES notation for 2-(2-ethoxyethoxy)-4-methylbenzoic acid?
The canonical SMILES for 2-(2-ethoxyethoxy)-4-methylbenzoic acid is CCOCCOc1cc(C)ccc1C(=O)O.
What is the InChIKey of 2-(2-ethoxyethoxy)-4-methylbenzoic acid?
The InChIKey is NTQFFPFWRDMTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-15-6-7-16-11-8-9(2)4-5-10(11)12(13)14/h4-5,8H,3,6-7H2,1-2H3,(H,13,14).
What are the key properties of 2-(2-ethoxyethoxy)-4-methylbenzoic acid?
2-(2-ethoxyethoxy)-4-methylbenzoic acid has a molecular weight of 224.26 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethoxy)-4-methylbenzoic acid is sourced from PubChem (CID 60676352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).