3-propan-2-yloxypentyl benzoate

C15H22O3 — CID 174507788

IUPAC3-propan-2-yloxypentyl benzoate
SMILESCCC(CCOC(=O)c1ccccc1)OC(C)C
InChIInChI=1S/C15H22O3/c1-4-14(18-12(2)3)10-11-17-15(16)13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3
InChIKeyPIVJFSXVSKDFDX-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.44
Rot. Bonds7

About 3-propan-2-yloxypentyl benzoate

3-propan-2-yloxypentyl benzoate (PubChem CID 174507788) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-propan-2-yloxypentyl benzoate.

Molecular Properties

Compound Name3-propan-2-yloxypentyl benzoate
PubChem CID174507788
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name3-propan-2-yloxypentyl benzoate
SMILESCCC(CCOC(=O)c1ccccc1)OC(C)C
InChIInChI=1S/C15H22O3/c1-4-14(18-12(2)3)10-11-17-15(16)13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3
InChIKeyPIVJFSXVSKDFDX-UHFFFAOYSA-N
XLogP3.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-propan-2-yloxypentyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(111C)butyl benzoate
CID 11994383
5-methyldecyl benzoate
CID 100952637
3-hexylundecyl benzoate
CID 134363944
[(3S)-3-methylsulfonyloxybutyl] benzoate
CID 86674940
3-benzamidobutyl benzoate
CID 151154190
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
2-[2-(2-hexan-2-yloxyethoxy)ethoxy]ethyl benzoate
CID 175732668
(2-hydroxy-2-propan-2-yloxyethyl) benzoate
CID 162371835
[2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate
CID 141233302
(5,5-difluoro-3-methylpentyl) benzoate
CID 132601505
4-methylheptyl benzoate
CID 163114376

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yloxypentyl benzoate?
The IUPAC name of 3-propan-2-yloxypentyl benzoate (CID 174507788) is 3-propan-2-yloxypentyl benzoate.
What is the SMILES notation for 3-propan-2-yloxypentyl benzoate?
The canonical SMILES for 3-propan-2-yloxypentyl benzoate is CCC(CCOC(=O)c1ccccc1)OC(C)C.
What is the InChIKey of 3-propan-2-yloxypentyl benzoate?
The InChIKey is PIVJFSXVSKDFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-4-14(18-12(2)3)10-11-17-15(16)13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3.
What are the key properties of 3-propan-2-yloxypentyl benzoate?
3-propan-2-yloxypentyl benzoate has a molecular weight of 250.34 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxypentyl benzoate is sourced from PubChem (CID 174507788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).