dimethyl 2-(3-methylphenyl)propanedioate;ethane

C14H20O4 — CID 170957140

IUPACdimethyl 2-(3-methylphenyl)propanedioate;ethane
SMILESCC.COC(=O)C(C(=O)OC)c1cccc(C)c1
InChIInChI=1S/C12H14O4.C2H6/c1-8-5-4-6-9(7-8)10(11(13)15-2)12(14)16-3;1-2/h4-7,10H,1-3H3;1-2H3
InChIKeyMMEZKOYBJRLULO-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.45
Rot. Bonds3

About dimethyl 2-(3-methylphenyl)propanedioate;ethane

dimethyl 2-(3-methylphenyl)propanedioate;ethane (PubChem CID 170957140) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is dimethyl 2-(3-methylphenyl)propanedioate;ethane.

Molecular Properties

Compound Namedimethyl 2-(3-methylphenyl)propanedioate;ethane
PubChem CID170957140
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namedimethyl 2-(3-methylphenyl)propanedioate;ethane
SMILESCC.COC(=O)C(C(=O)OC)c1cccc(C)c1
InChIInChI=1S/C12H14O4.C2H6/c1-8-5-4-6-9(7-8)10(11(13)15-2)12(14)16-3;1-2/h4-7,10H,1-3H3;1-2H3
InChIKeyMMEZKOYBJRLULO-UHFFFAOYSA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-2-(3-methylphenyl)acetate;hydrochloride
CID 50944342
dimethyl 2-phenylpropanedioate;ethane
CID 91499304
methyl 2-[1-(3-methylphenyl)ethylamino]propanoate
CID 60781961
methyl 2-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoate
CID 81363693
methyl 3-methoxy-2-(3-methylphenyl)propanoate
CID 117243517
methyl 2-[amino-(3-methylphenyl)methyl]-3-methylbutanoate
CID 116946100
ethane;methyl 3-amino-3-(3-methylphenyl)propanoate
CID 143672007
methyl 3-(methylamino)-2-(3-methylphenyl)propanoate
CID 117243238
methyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]hexanoate
CID 103980274
methyl 2-anilino-2-(3-methylphenyl)acetate
CID 54889768
ethyl (2R)-2-amino-2-(3-methylphenyl)acetate
CID 93311210
ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-methylphenyl)propanedioate;ethane?
The IUPAC name of dimethyl 2-(3-methylphenyl)propanedioate;ethane (CID 170957140) is dimethyl 2-(3-methylphenyl)propanedioate;ethane.
What is the SMILES notation for dimethyl 2-(3-methylphenyl)propanedioate;ethane?
The canonical SMILES for dimethyl 2-(3-methylphenyl)propanedioate;ethane is CC.COC(=O)C(C(=O)OC)c1cccc(C)c1.
What is the InChIKey of dimethyl 2-(3-methylphenyl)propanedioate;ethane?
The InChIKey is MMEZKOYBJRLULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4.C2H6/c1-8-5-4-6-9(7-8)10(11(13)15-2)12(14)16-3;1-2/h4-7,10H,1-3H3;1-2H3.
What are the key properties of dimethyl 2-(3-methylphenyl)propanedioate;ethane?
dimethyl 2-(3-methylphenyl)propanedioate;ethane has a molecular weight of 252.31 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-methylphenyl)propanedioate;ethane is sourced from PubChem (CID 170957140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).