methyl 2,3-dimethoxy-3-phenylprop-2-enoate

C12H14O4 — CID 54185996

IUPACmethyl 2,3-dimethoxy-3-phenylprop-2-enoate
SMILESCOC(=O)C(OC)=C(OC)c1ccccc1
InChIInChI=1S/C12H14O4/c1-14-10(9-7-5-4-6-8-9)11(15-2)12(13)16-3/h4-8H,1-3H3
InChIKeyPFDMXMKAGUSXRX-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.82
Rot. Bonds4

About methyl 2,3-dimethoxy-3-phenylprop-2-enoate

methyl 2,3-dimethoxy-3-phenylprop-2-enoate (PubChem CID 54185996) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl 2,3-dimethoxy-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl 2,3-dimethoxy-3-phenylprop-2-enoate
PubChem CID54185996
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namemethyl 2,3-dimethoxy-3-phenylprop-2-enoate
SMILESCOC(=O)C(OC)=C(OC)c1ccccc1
InChIInChI=1S/C12H14O4/c1-14-10(9-7-5-4-6-8-9)11(15-2)12(13)16-3/h4-8H,1-3H3
InChIKeyPFDMXMKAGUSXRX-UHFFFAOYSA-N
XLogP1.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dimethoxy-3-phenylprop-2-enoate?
The IUPAC name of methyl 2,3-dimethoxy-3-phenylprop-2-enoate (CID 54185996) is methyl 2,3-dimethoxy-3-phenylprop-2-enoate.
What is the SMILES notation for methyl 2,3-dimethoxy-3-phenylprop-2-enoate?
The canonical SMILES for methyl 2,3-dimethoxy-3-phenylprop-2-enoate is COC(=O)C(OC)=C(OC)c1ccccc1.
What is the InChIKey of methyl 2,3-dimethoxy-3-phenylprop-2-enoate?
The InChIKey is PFDMXMKAGUSXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-14-10(9-7-5-4-6-8-9)11(15-2)12(13)16-3/h4-8H,1-3H3.
What are the key properties of methyl 2,3-dimethoxy-3-phenylprop-2-enoate?
methyl 2,3-dimethoxy-3-phenylprop-2-enoate has a molecular weight of 222.24 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dimethoxy-3-phenylprop-2-enoate is sourced from PubChem (CID 54185996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).