dimethyl 2-phenylpropanedioate;ethane

C13H18O4 — CID 91499304

IUPACdimethyl 2-phenylpropanedioate;ethane
SMILESCC.COC(=O)C(C(=O)OC)c1ccccc1
InChIInChI=1S/C11H12O4.C2H6/c1-14-10(12)9(11(13)15-2)8-6-4-3-5-7-8;1-2/h3-7,9H,1-2H3;1-2H3
InChIKeyTWCVSXGRCTYRRA-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.14
Rot. Bonds3

About dimethyl 2-phenylpropanedioate;ethane

dimethyl 2-phenylpropanedioate;ethane (PubChem CID 91499304) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is dimethyl 2-phenylpropanedioate;ethane.

Molecular Properties

Compound Namedimethyl 2-phenylpropanedioate;ethane
PubChem CID91499304
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namedimethyl 2-phenylpropanedioate;ethane
SMILESCC.COC(=O)C(C(=O)OC)c1ccccc1
InChIInChI=1S/C11H12O4.C2H6/c1-14-10(12)9(11(13)15-2)8-6-4-3-5-7-8;1-2/h3-7,9H,1-2H3;1-2H3
InChIKeyTWCVSXGRCTYRRA-UHFFFAOYSA-N
XLogP2.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.14
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 3-chloro-3-oxo-2-phenylpropanoate
CID 12726479
dimethyl (2E)-2-(1-hydroxyethylidene)-3-phenylbutanedioate
CID 134123388
dimethyl 2-(3-methylphenyl)propanedioate;ethane
CID 170957140
ethane;methyl 2-methyl-3-phenylbutanoate
CID 161408482
methyl 2-deuterio-2-phenylpropanoate
CID 11984149
methyl 2-methyl-3,3-diphenylpropanoate
CID 14089584
[(1R)-2-methoxy-2-oxo-1-phenylethyl]azanium chloride
CID 10856539
methyl (2R,3R)-2,3-dibromo-3-phenylpropanoate
CID 6994239
ethane;methyl 2-phenylbut-3-enoate
CID 177056138
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129
methyl 2-hydroxy-3-phenylbutanoate
CID 14023743
methyl (2R)-2-[[2-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamoyl]benzoyl]amino]-2-phenylacetate
CID 26791246

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-phenylpropanedioate;ethane?
The IUPAC name of dimethyl 2-phenylpropanedioate;ethane (CID 91499304) is dimethyl 2-phenylpropanedioate;ethane.
What is the SMILES notation for dimethyl 2-phenylpropanedioate;ethane?
The canonical SMILES for dimethyl 2-phenylpropanedioate;ethane is CC.COC(=O)C(C(=O)OC)c1ccccc1.
What is the InChIKey of dimethyl 2-phenylpropanedioate;ethane?
The InChIKey is TWCVSXGRCTYRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4.C2H6/c1-14-10(12)9(11(13)15-2)8-6-4-3-5-7-8;1-2/h3-7,9H,1-2H3;1-2H3.
What are the key properties of dimethyl 2-phenylpropanedioate;ethane?
dimethyl 2-phenylpropanedioate;ethane has a molecular weight of 238.28 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-phenylpropanedioate;ethane is sourced from PubChem (CID 91499304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).