4-(4-methylbenzoyl)oxybutanoic acid

C12H14O4 — CID 123794661

IUPAC4-(4-methylbenzoyl)oxybutanoic acid
SMILESCc1ccc(C(=O)OCCCC(=O)O)cc1
InChIInChI=1S/C12H14O4/c1-9-4-6-10(7-5-9)12(15)16-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)
InChIKeyNQOVHXCVUZUKJK-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.02
Rot. Bonds5

About 4-(4-methylbenzoyl)oxybutanoic acid

4-(4-methylbenzoyl)oxybutanoic acid (PubChem CID 123794661) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-(4-methylbenzoyl)oxybutanoic acid.

Molecular Properties

Compound Name4-(4-methylbenzoyl)oxybutanoic acid
PubChem CID123794661
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name4-(4-methylbenzoyl)oxybutanoic acid
SMILESCc1ccc(C(=O)OCCCC(=O)O)cc1
InChIInChI=1S/C12H14O4/c1-9-4-6-10(7-5-9)12(15)16-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)
InChIKeyNQOVHXCVUZUKJK-UHFFFAOYSA-N
XLogP2.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.02
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

triacontyl 4-methylbenzoate
CID 151561667
[3-(4-methylphenyl)-3-oxopropyl] 4-methylbenzoate
CID 157120542
4-(4-pentoxybenzoyl)oxybutanoic acid
CID 126733134
5-oxononyl 4-methylbenzoate
CID 102035824
pent-4-enyl 4-methylbenzoate
CID 176964104
4-[2-(4-methylphenyl)acetyl]oxybutanoic acid
CID 126736407
[2-[4-[2-(4-methylbenzoyl)oxyacetyl]oxybutoxy]-2-oxoethyl] 4-methylbenzoate
CID 90306797
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
bis(decanedioic acid);tetrakis(4-methylbenzamide)
CID 139195155
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
dodecanedioic acid;1,4-xylene
CID 66586315
6-(4-ethoxycarbonylphenyl)-6-oxohexanoic acid
CID 131863189

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylbenzoyl)oxybutanoic acid?
The IUPAC name of 4-(4-methylbenzoyl)oxybutanoic acid (CID 123794661) is 4-(4-methylbenzoyl)oxybutanoic acid.
What is the SMILES notation for 4-(4-methylbenzoyl)oxybutanoic acid?
The canonical SMILES for 4-(4-methylbenzoyl)oxybutanoic acid is Cc1ccc(C(=O)OCCCC(=O)O)cc1.
What is the InChIKey of 4-(4-methylbenzoyl)oxybutanoic acid?
The InChIKey is NQOVHXCVUZUKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-9-4-6-10(7-5-9)12(15)16-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14).
What are the key properties of 4-(4-methylbenzoyl)oxybutanoic acid?
4-(4-methylbenzoyl)oxybutanoic acid has a molecular weight of 222.24 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylbenzoyl)oxybutanoic acid is sourced from PubChem (CID 123794661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).