propyl 3-(3,5-dimethylphenyl)propanoate

C14H20O2 — CID 173270360

IUPACpropyl 3-(3,5-dimethylphenyl)propanoate
SMILESCCCOC(=O)CCc1cc(C)cc(C)c1
InChIInChI=1S/C14H20O2/c1-4-7-16-14(15)6-5-13-9-11(2)8-12(3)10-13/h8-10H,4-7H2,1-3H3
InChIKeyBYELSYHFFNMUCP-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.19
Rot. Bonds5

About propyl 3-(3,5-dimethylphenyl)propanoate

propyl 3-(3,5-dimethylphenyl)propanoate (PubChem CID 173270360) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is propyl 3-(3,5-dimethylphenyl)propanoate.

Molecular Properties

Compound Namepropyl 3-(3,5-dimethylphenyl)propanoate
PubChem CID173270360
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Namepropyl 3-(3,5-dimethylphenyl)propanoate
SMILESCCCOC(=O)CCc1cc(C)cc(C)c1
InChIInChI=1S/C14H20O2/c1-4-7-16-14(15)6-5-13-9-11(2)8-12(3)10-13/h8-10H,4-7H2,1-3H3
InChIKeyBYELSYHFFNMUCP-UHFFFAOYSA-N
XLogP3.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-(3-fluoro-5-methylphenyl)propanoate
CID 79018311
propyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 56929908
tetradecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862030
hexadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862125
2-propoxyethyl 3-(4-aminophenyl)propanoate
CID 63687090
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;octadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 91018699
ethyl 3-(3,5-difluorophenyl)propanoate
CID 15209345
ethyl 3-(3-bromo-5-hydroxyphenyl)propanoate
CID 134638917
ethyl 3-(3-amino-5-fluorophenyl)propanoate
CID 170909551
1,3-bis(3,5-dimethylphenyl)propan-1-one
CID 24726508
methane;propyl butanoate
CID 157187060

Frequently Asked Questions

What is the IUPAC name of propyl 3-(3,5-dimethylphenyl)propanoate?
The IUPAC name of propyl 3-(3,5-dimethylphenyl)propanoate (CID 173270360) is propyl 3-(3,5-dimethylphenyl)propanoate.
What is the SMILES notation for propyl 3-(3,5-dimethylphenyl)propanoate?
The canonical SMILES for propyl 3-(3,5-dimethylphenyl)propanoate is CCCOC(=O)CCc1cc(C)cc(C)c1.
What is the InChIKey of propyl 3-(3,5-dimethylphenyl)propanoate?
The InChIKey is BYELSYHFFNMUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-4-7-16-14(15)6-5-13-9-11(2)8-12(3)10-13/h8-10H,4-7H2,1-3H3.
What are the key properties of propyl 3-(3,5-dimethylphenyl)propanoate?
propyl 3-(3,5-dimethylphenyl)propanoate has a molecular weight of 220.31 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(3,5-dimethylphenyl)propanoate is sourced from PubChem (CID 173270360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).