methyl 2-(2-methoxyphenyl)buta-2,3-dienoate

C12H12O3 — CID 102231144

IUPACmethyl 2-(2-methoxyphenyl)buta-2,3-dienoate
SMILESC=C=C(C(=O)OC)c1ccccc1OC
InChIInChI=1S/C12H12O3/c1-4-9(12(13)15-3)10-7-5-6-8-11(10)14-2/h5-8H,1H2,2-3H3
InChIKeyYOAKXEVDAUOJCK-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.04
Rot. Bonds3

About methyl 2-(2-methoxyphenyl)buta-2,3-dienoate

methyl 2-(2-methoxyphenyl)buta-2,3-dienoate (PubChem CID 102231144) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is methyl 2-(2-methoxyphenyl)buta-2,3-dienoate.

Molecular Properties

Compound Namemethyl 2-(2-methoxyphenyl)buta-2,3-dienoate
PubChem CID102231144
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Namemethyl 2-(2-methoxyphenyl)buta-2,3-dienoate
SMILESC=C=C(C(=O)OC)c1ccccc1OC
InChIInChI=1S/C12H12O3/c1-4-9(12(13)15-3)10-7-5-6-8-11(10)14-2/h5-8H,1H2,2-3H3
InChIKeyYOAKXEVDAUOJCK-UHFFFAOYSA-N
XLogP2.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methoxyphenyl)buta-2,3-dienoate?
The IUPAC name of methyl 2-(2-methoxyphenyl)buta-2,3-dienoate (CID 102231144) is methyl 2-(2-methoxyphenyl)buta-2,3-dienoate.
What is the SMILES notation for methyl 2-(2-methoxyphenyl)buta-2,3-dienoate?
The canonical SMILES for methyl 2-(2-methoxyphenyl)buta-2,3-dienoate is C=C=C(C(=O)OC)c1ccccc1OC.
What is the InChIKey of methyl 2-(2-methoxyphenyl)buta-2,3-dienoate?
The InChIKey is YOAKXEVDAUOJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-4-9(12(13)15-3)10-7-5-6-8-11(10)14-2/h5-8H,1H2,2-3H3.
What are the key properties of methyl 2-(2-methoxyphenyl)buta-2,3-dienoate?
methyl 2-(2-methoxyphenyl)buta-2,3-dienoate has a molecular weight of 204.22 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methoxyphenyl)buta-2,3-dienoate is sourced from PubChem (CID 102231144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).