dimethyl benzene-1,3-dicarboxylate;2-methylprop-2-enoic acid

C14H16O6 — CID 175103559

IUPACdimethyl benzene-1,3-dicarboxylate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.COC(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C10H10O4.C4H6O2/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2;1-3(2)4(5)6/h3-6H,1-2H3;1H2,2H3,(H,5,6)
InChIKeyIHSXIJJRJLDYCA-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.91
Rot. Bonds3

About dimethyl benzene-1,3-dicarboxylate;2-methylprop-2-enoic acid

dimethyl benzene-1,3-dicarboxylate;2-methylprop-2-enoic acid (PubChem CID 175103559) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is dimethyl benzene-1,3-dicarboxylate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Namedimethyl benzene-1,3-dicarboxylate;2-methylprop-2-enoic acid
PubChem CID175103559
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Namedimethyl benzene-1,3-dicarboxylate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.COC(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C10H10O4.C4H6O2/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2;1-3(2)4(5)6/h3-6H,1-2H3;1H2,2H3,(H,5,6)
InChIKeyIHSXIJJRJLDYCA-UHFFFAOYSA-N
XLogP1.91
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-methylprop-2-enoyl)benzoate
CID 146011014
2-(3-methoxycarbonylphenyl)prop-2-enoic acid
CID 57302552
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-acetylbenzoate
CID 15094405
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
methyl 3-(benzamidocarbamoyl)benzoate
CID 17175438
dimethyl benzene-1,3-dicarboxylate;1-phenylpropan-2-one
CID 174735167
methyl 3-methoxycarbothioylbenzoate
CID 141161922
4-(3-methoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 175290504
dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,3-dicarboxylate;terephthalic acid
CID 67578503
bis(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)sulfanium
CID 171721845

Frequently Asked Questions

What is the IUPAC name of dimethyl benzene-1,3-dicarboxylate;2-methylprop-2-enoic acid?
The IUPAC name of dimethyl benzene-1,3-dicarboxylate;2-methylprop-2-enoic acid (CID 175103559) is dimethyl benzene-1,3-dicarboxylate;2-methylprop-2-enoic acid.
What is the SMILES notation for dimethyl benzene-1,3-dicarboxylate;2-methylprop-2-enoic acid?
The canonical SMILES for dimethyl benzene-1,3-dicarboxylate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.COC(=O)c1cccc(C(=O)OC)c1.
What is the InChIKey of dimethyl benzene-1,3-dicarboxylate;2-methylprop-2-enoic acid?
The InChIKey is IHSXIJJRJLDYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4.C4H6O2/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2;1-3(2)4(5)6/h3-6H,1-2H3;1H2,2H3,(H,5,6).
What are the key properties of dimethyl benzene-1,3-dicarboxylate;2-methylprop-2-enoic acid?
dimethyl benzene-1,3-dicarboxylate;2-methylprop-2-enoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl benzene-1,3-dicarboxylate;2-methylprop-2-enoic acid is sourced from PubChem (CID 175103559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).