4-[2-(4-methylphenyl)acetyl]oxybutanoic acid

C13H16O4 — CID 126736407

IUPAC4-[2-(4-methylphenyl)acetyl]oxybutanoic acid
SMILESCc1ccc(CC(=O)OCCCC(=O)O)cc1
InChIInChI=1S/C13H16O4/c1-10-4-6-11(7-5-10)9-13(16)17-8-2-3-12(14)15/h4-7H,2-3,8-9H2,1H3,(H,14,15)
InChIKeyDEMDSXYFGBXTCF-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.95
Rot. Bonds6

About 4-[2-(4-methylphenyl)acetyl]oxybutanoic acid

4-[2-(4-methylphenyl)acetyl]oxybutanoic acid (PubChem CID 126736407) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-[2-(4-methylphenyl)acetyl]oxybutanoic acid.

Molecular Properties

Compound Name4-[2-(4-methylphenyl)acetyl]oxybutanoic acid
PubChem CID126736407
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name4-[2-(4-methylphenyl)acetyl]oxybutanoic acid
SMILESCc1ccc(CC(=O)OCCCC(=O)O)cc1
InChIInChI=1S/C13H16O4/c1-10-4-6-11(7-5-10)9-13(16)17-8-2-3-12(14)15/h4-7H,2-3,8-9H2,1H3,(H,14,15)
InChIKeyDEMDSXYFGBXTCF-UHFFFAOYSA-N
XLogP1.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.95
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-(4-methylbenzoyl)oxybutanoic acid
CID 123794661
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
2-(4-methylphenoxy)ethyl 2-phenylacetate
CID 55319310
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
dodecanedioic acid;1,4-xylene
CID 66586315
3-[2-(4-methoxyphenyl)acetyl]oxypropyl 2-(4-methoxyphenyl)acetate
CID 55393887
4-oxopentyl 2-[4-(2-methylpropyl)phenyl]acetate
CID 78846651
decyl 2-(4-phenylphenyl)acetate
CID 121280824
10-(4-methylphenyl)decanoic acid
CID 54262490
6-[2-(4-iodophenyl)acetyl]oxyhexyl 2-(4-iodophenyl)acetate
CID 132581734
lithium;carbanide;2-(4-methylphenyl)acetic acid
CID 161212911

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylphenyl)acetyl]oxybutanoic acid?
The IUPAC name of 4-[2-(4-methylphenyl)acetyl]oxybutanoic acid (CID 126736407) is 4-[2-(4-methylphenyl)acetyl]oxybutanoic acid.
What is the SMILES notation for 4-[2-(4-methylphenyl)acetyl]oxybutanoic acid?
The canonical SMILES for 4-[2-(4-methylphenyl)acetyl]oxybutanoic acid is Cc1ccc(CC(=O)OCCCC(=O)O)cc1.
What is the InChIKey of 4-[2-(4-methylphenyl)acetyl]oxybutanoic acid?
The InChIKey is DEMDSXYFGBXTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-10-4-6-11(7-5-10)9-13(16)17-8-2-3-12(14)15/h4-7H,2-3,8-9H2,1H3,(H,14,15).
What are the key properties of 4-[2-(4-methylphenyl)acetyl]oxybutanoic acid?
4-[2-(4-methylphenyl)acetyl]oxybutanoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylphenyl)acetyl]oxybutanoic acid is sourced from PubChem (CID 126736407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).