ethane;methyl 3-(3-ethyl-2-methylphenyl)propanoate

C15H24O2 — CID 144828792

IUPACethane;methyl 3-(3-ethyl-2-methylphenyl)propanoate
SMILESCC.CCc1cccc(CCC(=O)OC)c1C
InChIInChI=1S/C13H18O2.C2H6/c1-4-11-6-5-7-12(10(11)2)8-9-13(14)15-3;1-2/h5-7H,4,8-9H2,1-3H3;1-2H3
InChIKeyNHTUOIQPPKYHSG-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.69
Rot. Bonds4

About ethane;methyl 3-(3-ethyl-2-methylphenyl)propanoate

ethane;methyl 3-(3-ethyl-2-methylphenyl)propanoate (PubChem CID 144828792) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is ethane;methyl 3-(3-ethyl-2-methylphenyl)propanoate.

Molecular Properties

Compound Nameethane;methyl 3-(3-ethyl-2-methylphenyl)propanoate
PubChem CID144828792
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Nameethane;methyl 3-(3-ethyl-2-methylphenyl)propanoate
SMILESCC.CCc1cccc(CCC(=O)OC)c1C
InChIInChI=1S/C13H18O2.C2H6/c1-4-11-6-5-7-12(10(11)2)8-9-13(14)15-3;1-2/h5-7H,4,8-9H2,1-3H3;1-2H3
InChIKeyNHTUOIQPPKYHSG-UHFFFAOYSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-(2-amino-3-ethylphenyl)propanoate
CID 138486943
methyl 3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoate
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ethyl 3-(3-methoxy-2-methylphenyl)propanoate
CID 68850412
methyl 3-[2-(chloromethyl)phenyl]propanoate
CID 70171313
methyl 3-(3-bromo-2-hydroxyphenyl)propanoate
CID 150268670
methyl 3-[2-(methylamino)phenyl]propanoate
CID 54226185
methyl 3-(2-ethyl-4-hydroxyphenyl)propanoate
CID 69115976
4-[2-(3-methoxy-3-oxopropyl)phenyl]butanoic acid
CID 18944108
methyl 3-[3-methyl-2-(trifluoromethoxy)phenyl]propanoate
CID 134613854
methyl 3-(3-amino-4-chloro-2-methylphenyl)propanoate
CID 58288449
methyl 2-chloro-3-(3-methoxy-3-oxopropyl)benzoate
CID 134648997
2-[2-(bromomethyl)-6-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118804403

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-(3-ethyl-2-methylphenyl)propanoate?
The IUPAC name of ethane;methyl 3-(3-ethyl-2-methylphenyl)propanoate (CID 144828792) is ethane;methyl 3-(3-ethyl-2-methylphenyl)propanoate.
What is the SMILES notation for ethane;methyl 3-(3-ethyl-2-methylphenyl)propanoate?
The canonical SMILES for ethane;methyl 3-(3-ethyl-2-methylphenyl)propanoate is CC.CCc1cccc(CCC(=O)OC)c1C.
What is the InChIKey of ethane;methyl 3-(3-ethyl-2-methylphenyl)propanoate?
The InChIKey is NHTUOIQPPKYHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2.C2H6/c1-4-11-6-5-7-12(10(11)2)8-9-13(14)15-3;1-2/h5-7H,4,8-9H2,1-3H3;1-2H3.
What are the key properties of ethane;methyl 3-(3-ethyl-2-methylphenyl)propanoate?
ethane;methyl 3-(3-ethyl-2-methylphenyl)propanoate has a molecular weight of 236.35 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-(3-ethyl-2-methylphenyl)propanoate is sourced from PubChem (CID 144828792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).