[3-(2-ethylbutanoyl)phenyl] acetate

C14H18O3 — CID 146010613

IUPAC[3-(2-ethylbutanoyl)phenyl] acetate
SMILESCCC(CC)C(=O)c1cccc(OC(C)=O)c1
InChIInChI=1S/C14H18O3/c1-4-11(5-2)14(16)12-7-6-8-13(9-12)17-10(3)15/h6-9,11H,4-5H2,1-3H3
InChIKeyZHGLXOZGJZNWNS-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.23
Rot. Bonds5

About [3-(2-ethylbutanoyl)phenyl] acetate

[3-(2-ethylbutanoyl)phenyl] acetate (PubChem CID 146010613) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is [3-(2-ethylbutanoyl)phenyl] acetate.

Molecular Properties

Compound Name[3-(2-ethylbutanoyl)phenyl] acetate
PubChem CID146010613
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name[3-(2-ethylbutanoyl)phenyl] acetate
SMILESCCC(CC)C(=O)c1cccc(OC(C)=O)c1
InChIInChI=1S/C14H18O3/c1-4-11(5-2)14(16)12-7-6-8-13(9-12)17-10(3)15/h6-9,11H,4-5H2,1-3H3
InChIKeyZHGLXOZGJZNWNS-UHFFFAOYSA-N
XLogP3.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.23
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

[3-[2-(pyridin-3-ylmethyl)butanoyl]phenyl] acetate
CID 91215749
[3-[[2-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] acetate
CID 108928061
[3-(2-bromoacetyl)phenyl] acetate
CID 23289276
methyl 3-acetyloxybenzoate
CID 577969
[3-(3-bromobenzoyl)phenyl] acetate
CID 24722940
(3-carbamothioylphenyl) acetate
CID 97046721
2-hydroxy-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 103453162
[3-(3-methylsulfanylpropanoyl)phenyl] acetate
CID 146010603
[4-[(Z)-1,2-bis(3-acetyloxyphenyl)but-1-enyl]phenyl] acetate
CID 12787823
[3-(2-bromo-2,2-difluoroacetyl)phenyl] acetate
CID 146010595
[3-(4-butylbenzoyl)phenyl] acetate
CID 24722956
2-(aminomethyl)-1-(3-propan-2-yloxyphenyl)pentan-1-one
CID 116574589

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethylbutanoyl)phenyl] acetate?
The IUPAC name of [3-(2-ethylbutanoyl)phenyl] acetate (CID 146010613) is [3-(2-ethylbutanoyl)phenyl] acetate.
What is the SMILES notation for [3-(2-ethylbutanoyl)phenyl] acetate?
The canonical SMILES for [3-(2-ethylbutanoyl)phenyl] acetate is CCC(CC)C(=O)c1cccc(OC(C)=O)c1.
What is the InChIKey of [3-(2-ethylbutanoyl)phenyl] acetate?
The InChIKey is ZHGLXOZGJZNWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-4-11(5-2)14(16)12-7-6-8-13(9-12)17-10(3)15/h6-9,11H,4-5H2,1-3H3.
What are the key properties of [3-(2-ethylbutanoyl)phenyl] acetate?
[3-(2-ethylbutanoyl)phenyl] acetate has a molecular weight of 234.30 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethylbutanoyl)phenyl] acetate is sourced from PubChem (CID 146010613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).