pentan-3-yl 4-acetylbenzoate

C14H18O3 — CID 90396441

IUPACpentan-3-yl 4-acetylbenzoate
SMILESCCC(CC)OC(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C14H18O3/c1-4-13(5-2)17-14(16)12-8-6-11(7-9-12)10(3)15/h6-9,13H,4-5H2,1-3H3
InChIKeyIKKDPMDDXUOWGB-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.23
Rot. Bonds5

About pentan-3-yl 4-acetylbenzoate

pentan-3-yl 4-acetylbenzoate (PubChem CID 90396441) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is pentan-3-yl 4-acetylbenzoate.

Molecular Properties

Compound Namepentan-3-yl 4-acetylbenzoate
PubChem CID90396441
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Namepentan-3-yl 4-acetylbenzoate
SMILESCCC(CC)OC(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C14H18O3/c1-4-13(5-2)17-14(16)12-8-6-11(7-9-12)10(3)15/h6-9,13H,4-5H2,1-3H3
InChIKeyIKKDPMDDXUOWGB-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

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Related Compounds

ethane;pentan-3-yl 4-(dimethylamino)benzoate
CID 142196219
diheptan-3-yl benzene-1,4-dicarboxylate
CID 66810889
propan-2-yl 4-acetylbenzoate
CID 10878303
pentan-3-yl 4-nitrobenzoate
CID 91720901
1-hydroxybutan-2-yl 4-hydroxybenzoate
CID 175013058
1-methylsulfanylpropan-2-yl 4-acetylbenzoate
CID 75484511
trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium
CID 54262739
1-hydroxypentan-3-yl benzoate
CID 66896563
2-[2-[2-[2-(4-acetylbenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 4-acetylbenzoate
CID 157029099
[3,3-dimethyl-4-(4-methylphenyl)-4-oxobutan-2-yl] 4-acetylbenzoate
CID 144833669
5-benzoyloxyheptan-2-yl benzoate
CID 21302116
octan-3-yl benzoate
CID 12820016

Frequently Asked Questions

What is the IUPAC name of pentan-3-yl 4-acetylbenzoate?
The IUPAC name of pentan-3-yl 4-acetylbenzoate (CID 90396441) is pentan-3-yl 4-acetylbenzoate.
What is the SMILES notation for pentan-3-yl 4-acetylbenzoate?
The canonical SMILES for pentan-3-yl 4-acetylbenzoate is CCC(CC)OC(=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of pentan-3-yl 4-acetylbenzoate?
The InChIKey is IKKDPMDDXUOWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-4-13(5-2)17-14(16)12-8-6-11(7-9-12)10(3)15/h6-9,13H,4-5H2,1-3H3.
What are the key properties of pentan-3-yl 4-acetylbenzoate?
pentan-3-yl 4-acetylbenzoate 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 pentan-3-yl 4-acetylbenzoate is sourced from PubChem (CID 90396441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).