benzyl 3-(3-tert-butylphenyl)propanoate

C20H24O2 — CID 57323126

IUPACbenzyl 3-(3-tert-butylphenyl)propanoate
SMILESCC(C)(C)c1cccc(CCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C20H24O2/c1-20(2,3)18-11-7-10-16(14-18)12-13-19(21)22-15-17-8-5-4-6-9-17/h4-11,14H,12-13,15H2,1-3H3
InChIKeyGXWGSIRHPBQBEJ-UHFFFAOYSA-N
MW296.41 g/mol
LogP4.66
Rot. Bonds5

About benzyl 3-(3-tert-butylphenyl)propanoate

benzyl 3-(3-tert-butylphenyl)propanoate (PubChem CID 57323126) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is benzyl 3-(3-tert-butylphenyl)propanoate.

Molecular Properties

Compound Namebenzyl 3-(3-tert-butylphenyl)propanoate
PubChem CID57323126
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Namebenzyl 3-(3-tert-butylphenyl)propanoate
SMILESCC(C)(C)c1cccc(CCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C20H24O2/c1-20(2,3)18-11-7-10-16(14-18)12-13-19(21)22-15-17-8-5-4-6-9-17/h4-11,14H,12-13,15H2,1-3H3
InChIKeyGXWGSIRHPBQBEJ-UHFFFAOYSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze benzyl 3-(3-tert-butylphenyl)propanoate 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

azane;benzyl 3-phenylpropanoate
CID 175136325
(3-tert-butylphenyl)methyl docosanoate
CID 91029911
benzyl 3-(3-methylsulfonylphenyl)propanoate
CID 174937202
benzyl 3-tert-butylbenzoate
CID 59132221
benzyl 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-8-hydroxy-2,7,7-trimethyloctanoate
CID 171077411
benzyl 3-(3-nitrophenyl)propanoate
CID 155323351
(3-tert-butylphenyl)methyl carbonochloridate
CID 174300484
3-(3-tert-butylphenyl)propyl pentanoate
CID 118040230
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
benzyl 3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate
CID 70398626
benzyl 3-(3-methoxy-3-oxopropyl)benzoate
CID 155731050
methyl 3-(3-phenylpropanoyloxymethyl)benzoate
CID 78759984

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3-tert-butylphenyl)propanoate?
The IUPAC name of benzyl 3-(3-tert-butylphenyl)propanoate (CID 57323126) is benzyl 3-(3-tert-butylphenyl)propanoate.
What is the SMILES notation for benzyl 3-(3-tert-butylphenyl)propanoate?
The canonical SMILES for benzyl 3-(3-tert-butylphenyl)propanoate is CC(C)(C)c1cccc(CCC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 3-(3-tert-butylphenyl)propanoate?
The InChIKey is GXWGSIRHPBQBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2/c1-20(2,3)18-11-7-10-16(14-18)12-13-19(21)22-15-17-8-5-4-6-9-17/h4-11,14H,12-13,15H2,1-3H3.
What are the key properties of benzyl 3-(3-tert-butylphenyl)propanoate?
benzyl 3-(3-tert-butylphenyl)propanoate has a molecular weight of 296.41 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3-tert-butylphenyl)propanoate is sourced from PubChem (CID 57323126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).