2-(2-propanoyloxyethoxy)benzoic acid

C12H14O5 — CID 141005328

IUPAC2-(2-propanoyloxyethoxy)benzoic acid
SMILESCCC(=O)OCCOc1ccccc1C(=O)O
InChIInChI=1S/C12H14O5/c1-2-11(13)17-8-7-16-10-6-4-3-5-9(10)12(14)15/h3-6H,2,7-8H2,1H3,(H,14,15)
InChIKeyGHBKZVYTNZWMQL-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.72
Rot. Bonds6

About 2-(2-propanoyloxyethoxy)benzoic acid

2-(2-propanoyloxyethoxy)benzoic acid (PubChem CID 141005328) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-(2-propanoyloxyethoxy)benzoic acid.

Molecular Properties

Compound Name2-(2-propanoyloxyethoxy)benzoic acid
PubChem CID141005328
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name2-(2-propanoyloxyethoxy)benzoic acid
SMILESCCC(=O)OCCOc1ccccc1C(=O)O
InChIInChI=1S/C12H14O5/c1-2-11(13)17-8-7-16-10-6-4-3-5-9(10)12(14)15/h3-6H,2,7-8H2,1H3,(H,14,15)
InChIKeyGHBKZVYTNZWMQL-UHFFFAOYSA-N
XLogP1.72
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.72
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-[2-(4-ethoxyphenoxy)ethoxy]benzoic acid
CID 20992517
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647
2-(4-ethoxy-4-oxobutoxy)benzoic acid
CID 139610129
2-butoxybenzoic acid;carbonic acid
CID 137455653
2-(2-prop-2-enoyloxyethoxy)benzoic acid
CID 18974630
2-pentoxybenzoic acid;hydrochloride
CID 70416265
2-(4-phenoxybutoxy)benzoic acid
CID 67413317
2-pentoxybenzoic acid;pentyl 2-phenylacetate
CID 161192270
2-ethoxybenzoic acid;zinc
CID 172723273
2-nonoxybenzoic acid;zinc
CID 70396181
2-(2-propan-2-yloxyethoxy)benzoic acid
CID 28604902
2-dodecoxybenzoic acid;nickel
CID 87443191

Frequently Asked Questions

What is the IUPAC name of 2-(2-propanoyloxyethoxy)benzoic acid?
The IUPAC name of 2-(2-propanoyloxyethoxy)benzoic acid (CID 141005328) is 2-(2-propanoyloxyethoxy)benzoic acid.
What is the SMILES notation for 2-(2-propanoyloxyethoxy)benzoic acid?
The canonical SMILES for 2-(2-propanoyloxyethoxy)benzoic acid is CCC(=O)OCCOc1ccccc1C(=O)O.
What is the InChIKey of 2-(2-propanoyloxyethoxy)benzoic acid?
The InChIKey is GHBKZVYTNZWMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-2-11(13)17-8-7-16-10-6-4-3-5-9(10)12(14)15/h3-6H,2,7-8H2,1H3,(H,14,15).
What are the key properties of 2-(2-propanoyloxyethoxy)benzoic acid?
2-(2-propanoyloxyethoxy)benzoic acid has a molecular weight of 238.24 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propanoyloxyethoxy)benzoic acid is sourced from PubChem (CID 141005328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).