dimethyl 2-[(4-methylphenyl)methylidene]propanedioate

C13H14O4 — CID 12501489

IUPACdimethyl 2-[(4-methylphenyl)methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C13H14O4/c1-9-4-6-10(7-5-9)8-11(12(14)16-2)13(15)17-3/h4-8H,1-3H3
InChIKeyCNFHTEICLILDBV-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.72
Rot. Bonds3

About dimethyl 2-[(4-methylphenyl)methylidene]propanedioate

dimethyl 2-[(4-methylphenyl)methylidene]propanedioate (PubChem CID 12501489) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is dimethyl 2-[(4-methylphenyl)methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(4-methylphenyl)methylidene]propanedioate
PubChem CID12501489
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namedimethyl 2-[(4-methylphenyl)methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C13H14O4/c1-9-4-6-10(7-5-9)8-11(12(14)16-2)13(15)17-3/h4-8H,1-3H3
InChIKeyCNFHTEICLILDBV-UHFFFAOYSA-N
XLogP1.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-3-(4-methylphenyl)prop-2-enoate
CID 71350081
methyl (Z)-2-formyl-3-(4-methylphenyl)prop-2-enoate
CID 177399962
methyl (Z)-3-(4-methylphenyl)-2-(thiophene-3-carbonyl)prop-2-enoate
CID 135038410
dimethyl 2-(pyridin-4-ylmethylidene)propanedioate
CID 12057009
diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate
CID 139668772
dimethyl 2-[(6-methyl-3-pyridinyl)methylidene]propanedioate
CID 138963152
methyl (E,2Z)-2-benzylidene-4-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanylbut-3-enoate
CID 102390391
2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767
methyl (Z)-3-(4-methylphenyl)-2-(sulfanylmethyl)prop-2-enoate
CID 42598287
dimethyl 2-[[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methylidene]propanedioate
CID 102189234
2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid
CID 3653010
methyl (E)-2-(acetyloxymethyl)-3-(4-methylphenyl)prop-2-enoate
CID 15526246

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4-methylphenyl)methylidene]propanedioate?
The IUPAC name of dimethyl 2-[(4-methylphenyl)methylidene]propanedioate (CID 12501489) is dimethyl 2-[(4-methylphenyl)methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[(4-methylphenyl)methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[(4-methylphenyl)methylidene]propanedioate is COC(=O)C(=Cc1ccc(C)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(4-methylphenyl)methylidene]propanedioate?
The InChIKey is CNFHTEICLILDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-9-4-6-10(7-5-9)8-11(12(14)16-2)13(15)17-3/h4-8H,1-3H3.
What are the key properties of dimethyl 2-[(4-methylphenyl)methylidene]propanedioate?
dimethyl 2-[(4-methylphenyl)methylidene]propanedioate has a molecular weight of 234.25 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4-methylphenyl)methylidene]propanedioate is sourced from PubChem (CID 12501489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).