dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate

C20H20O6 — CID 19966781

IUPACdimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1.COC(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C10H10O4.C10H10O2/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2;1-12-10(11)8-7-9-5-3-2-4-6-9/h3-6H,1-2H3;2-8H,1H3/b;8-7+
InChIKeyJZQRYHJQXVXSNT-ILHSMLOTSA-N
MW356.37 g/mol
LogP3.13
Rot. Bonds4

About dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate

dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate (PubChem CID 19966781) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Namedimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate
PubChem CID19966781
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Namedimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1.COC(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C10H10O4.C10H10O2/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2;1-12-10(11)8-7-9-5-3-2-4-6-9/h3-6H,1-2H3;2-8H,1H3/b;8-7+
InChIKeyJZQRYHJQXVXSNT-ILHSMLOTSA-N
XLogP3.13
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(E)-3-phenylprop-2-enoyl]benzoate
CID 10333131
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl 2-[(E)-3-phenylprop-2-enoyl]oxybenzoate
CID 6232774
methyl 4-oxo-6-phenylhexa-2,5-dienoate
CID 57362438
3-methylbut-2-enoic acid;methyl 3-phenylprop-2-enoate
CID 70180890
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]benzoate
CID 35580368
methyl (E)-3-(3-phenoxyphenyl)prop-2-enoate
CID 10422431
dimethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate;ethane;bis(methyl 3-phenylprop-2-enoate)
CID 162035860
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
butyl 2-aminobenzoate;ethyl 2-aminobenzoate;methyl 3-phenylprop-2-enoate
CID 67780532

Frequently Asked Questions

What is the IUPAC name of dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate?
The IUPAC name of dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate (CID 19966781) is dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate is COC(=O)/C=C/c1ccccc1.COC(=O)c1ccccc1C(=O)OC.
What is the InChIKey of dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate?
The InChIKey is JZQRYHJQXVXSNT-ILHSMLOTSA-N. The full InChI is InChI=1S/C10H10O4.C10H10O2/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2;1-12-10(11)8-7-9-5-3-2-4-6-9/h3-6H,1-2H3;2-8H,1H3/b;8-7+.
What are the key properties of dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate?
dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate has a molecular weight of 356.37 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 19966781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).