(5-butanoyl-2-methylphenyl) acetate

C13H16O3 — CID 143787164

IUPAC(5-butanoyl-2-methylphenyl) acetate
SMILESCCCC(=O)c1ccc(C)c(OC(C)=O)c1
InChIInChI=1S/C13H16O3/c1-4-5-12(15)11-7-6-9(2)13(8-11)16-10(3)14/h6-8H,4-5H2,1-3H3
InChIKeyOBAVFSGTVUNFKR-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.90
Rot. Bonds4

About (5-butanoyl-2-methylphenyl) acetate

(5-butanoyl-2-methylphenyl) acetate (PubChem CID 143787164) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (5-butanoyl-2-methylphenyl) acetate.

Molecular Properties

Compound Name(5-butanoyl-2-methylphenyl) acetate
PubChem CID143787164
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(5-butanoyl-2-methylphenyl) acetate
SMILESCCCC(=O)c1ccc(C)c(OC(C)=O)c1
InChIInChI=1S/C13H16O3/c1-4-5-12(15)11-7-6-9(2)13(8-11)16-10(3)14/h6-8H,4-5H2,1-3H3
InChIKeyOBAVFSGTVUNFKR-UHFFFAOYSA-N
XLogP2.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxy-4-methylphenyl)propan-1-one
CID 71349712
1-(6-butanoylnaphthalen-2-yl)butan-1-one
CID 170450514
1-(3-methyl-4-propan-2-yloxyphenyl)butan-1-one
CID 82051544
1-[3-methyl-4-[(4-methylphenyl)methoxy]phenyl]butan-1-one
CID 82051586
1-(3-methoxy-4-methylphenyl)pent-4-en-1-one
CID 114974988
4-methyl-1-(4-methyl-3-propan-2-yloxyphenyl)pentan-1-one
CID 167489420
1-(3-methylphenyl)butan-1-one
CID 4304992
1-(3,4-dimethylphenyl)undecan-1-one
CID 114968936
1-(3,4-dimethylphenyl)tetradecan-1-one
CID 146006499
ethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate
CID 68799318
1-[3-(ethylamino)-4-methoxyphenyl]butan-1-one
CID 172859147
propyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 54943270

Frequently Asked Questions

What is the IUPAC name of (5-butanoyl-2-methylphenyl) acetate?
The IUPAC name of (5-butanoyl-2-methylphenyl) acetate (CID 143787164) is (5-butanoyl-2-methylphenyl) acetate.
What is the SMILES notation for (5-butanoyl-2-methylphenyl) acetate?
The canonical SMILES for (5-butanoyl-2-methylphenyl) acetate is CCCC(=O)c1ccc(C)c(OC(C)=O)c1.
What is the InChIKey of (5-butanoyl-2-methylphenyl) acetate?
The InChIKey is OBAVFSGTVUNFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-4-5-12(15)11-7-6-9(2)13(8-11)16-10(3)14/h6-8H,4-5H2,1-3H3.
What are the key properties of (5-butanoyl-2-methylphenyl) acetate?
(5-butanoyl-2-methylphenyl) acetate has a molecular weight of 220.27 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butanoyl-2-methylphenyl) acetate is sourced from PubChem (CID 143787164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).