[4-(4-oxobutanoyl)phenyl]methyl acetate

C13H14O4 — CID 89011115

IUPAC[4-(4-oxobutanoyl)phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(C(=O)CCC=O)cc1
InChIInChI=1S/C13H14O4/c1-10(15)17-9-11-4-6-12(7-5-11)13(16)3-2-8-14/h4-8H,2-3,9H2,1H3
InChIKeyWBTYINHCXYZPTM-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.91
Rot. Bonds6

About [4-(4-oxobutanoyl)phenyl]methyl acetate

[4-(4-oxobutanoyl)phenyl]methyl acetate (PubChem CID 89011115) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is [4-(4-oxobutanoyl)phenyl]methyl acetate.

Molecular Properties

Compound Name[4-(4-oxobutanoyl)phenyl]methyl acetate
PubChem CID89011115
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name[4-(4-oxobutanoyl)phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(C(=O)CCC=O)cc1
InChIInChI=1S/C13H14O4/c1-10(15)17-9-11-4-6-12(7-5-11)13(16)3-2-8-14/h4-8H,2-3,9H2,1H3
InChIKeyWBTYINHCXYZPTM-UHFFFAOYSA-N
XLogP1.91
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methane;4-(4-methylphenyl)-4-oxobutanal
CID 143644548
methyl formate;(4-methylphenyl)methyl acetate
CID 143607807
[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl acetate
CID 68741075
(4-fluorophenyl)methyl acetate
CID 14793785
CID 90816966
CID 90816966
[4-(acetyloxymethyl)phenyl]methanesulfinate
CID 174615987
benzyl acetate
CID 8785
2-[4-(acetyloxymethyl)phenyl]acetic acid
CID 15224349
potassium [4-(acetyloxymethyl)phenyl]azanide
CID 177177546
(4-hydrazinylphenyl)methyl acetate
CID 123892480
[4-[(2S)-1-acetyloxypropan-2-yl]phenyl]methyl acetate
CID 10060659
4-(4-cyclohexylphenyl)-4-oxobutanal
CID 175457718

Frequently Asked Questions

What is the IUPAC name of [4-(4-oxobutanoyl)phenyl]methyl acetate?
The IUPAC name of [4-(4-oxobutanoyl)phenyl]methyl acetate (CID 89011115) is [4-(4-oxobutanoyl)phenyl]methyl acetate.
What is the SMILES notation for [4-(4-oxobutanoyl)phenyl]methyl acetate?
The canonical SMILES for [4-(4-oxobutanoyl)phenyl]methyl acetate is CC(=O)OCc1ccc(C(=O)CCC=O)cc1.
What is the InChIKey of [4-(4-oxobutanoyl)phenyl]methyl acetate?
The InChIKey is WBTYINHCXYZPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-10(15)17-9-11-4-6-12(7-5-11)13(16)3-2-8-14/h4-8H,2-3,9H2,1H3.
What are the key properties of [4-(4-oxobutanoyl)phenyl]methyl acetate?
[4-(4-oxobutanoyl)phenyl]methyl acetate has a molecular weight of 234.25 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-oxobutanoyl)phenyl]methyl acetate is sourced from PubChem (CID 89011115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).