ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate

C14H22O2 — CID 143972030

IUPACethane;methyl 2-methyl-3-(4-methylphenyl)propanoate
SMILESCC.COC(=O)C(C)Cc1ccc(C)cc1
InChIInChI=1S/C12H16O2.C2H6/c1-9-4-6-11(7-5-9)8-10(2)12(13)14-3;1-2/h4-7,10H,8H2,1-3H3;1-2H3
InChIKeyKCQFXXXDNSTJAQ-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.37
Rot. Bonds3

About ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate

ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate (PubChem CID 143972030) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Nameethane;methyl 2-methyl-3-(4-methylphenyl)propanoate
PubChem CID143972030
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Nameethane;methyl 2-methyl-3-(4-methylphenyl)propanoate
SMILESCC.COC(=O)C(C)Cc1ccc(C)cc1
InChIInChI=1S/C12H16O2.C2H6/c1-9-4-6-11(7-5-9)8-10(2)12(13)14-3;1-2/h4-7,10H,8H2,1-3H3;1-2H3
InChIKeyKCQFXXXDNSTJAQ-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
methyl 2-amino-3-[4-(4-methylphenyl)phenyl]propanoate
CID 57296251
methyl 2-aminooxy-3-(4-methylphenyl)propanoate
CID 163416905
methyl 2-(aminomethyl)-3-(4-methylphenyl)propanoate
CID 43148192
methyl 3-[4-(1-aminocyclopropyl)phenyl]-2-methylpropanoate
CID 115039582
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
methyl 2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanoate
CID 43398385
methyl 2-(ethoxycarbonylamino)-3-(4-methylphenyl)propanoate
CID 134397352

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate?
The IUPAC name of ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate (CID 143972030) is ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate.
What is the SMILES notation for ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate?
The canonical SMILES for ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate is CC.COC(=O)C(C)Cc1ccc(C)cc1.
What is the InChIKey of ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate?
The InChIKey is KCQFXXXDNSTJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2.C2H6/c1-9-4-6-11(7-5-9)8-10(2)12(13)14-3;1-2/h4-7,10H,8H2,1-3H3;1-2H3.
What are the key properties of ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate?
ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate has a molecular weight of 222.33 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 143972030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).