methyl 2-(3,4-dimethoxyphenyl)but-3-enoate

C13H16O4 — CID 143227806

IUPACmethyl 2-(3,4-dimethoxyphenyl)but-3-enoate
SMILESC=CC(C(=O)OC)c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H16O4/c1-5-10(13(14)17-4)9-6-7-11(15-2)12(8-9)16-3/h5-8,10H,1H2,2-4H3
InChIKeyWQLPZBCBZBTPCG-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.15
Rot. Bonds5

About methyl 2-(3,4-dimethoxyphenyl)but-3-enoate

methyl 2-(3,4-dimethoxyphenyl)but-3-enoate (PubChem CID 143227806) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 2-(3,4-dimethoxyphenyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 2-(3,4-dimethoxyphenyl)but-3-enoate
PubChem CID143227806
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl 2-(3,4-dimethoxyphenyl)but-3-enoate
SMILESC=CC(C(=O)OC)c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H16O4/c1-5-10(13(14)17-4)9-6-7-11(15-2)12(8-9)16-3/h5-8,10H,1H2,2-4H3
InChIKeyWQLPZBCBZBTPCG-UHFFFAOYSA-N
XLogP2.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)but-3-enoic acid;ethene
CID 143227697
methyl 2-(4-fluorophenyl)but-3-enoate
CID 146844756
methyl (2S)-2-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methylbutanoate
CID 43452132
1,2-dimethoxy-4-[(1R)-1-methoxyprop-2-enyl]benzene
CID 162908621
methyl 2-(3,4-dimethoxyphenyl)-2-(ethylamino)acetate
CID 60788044
methyl 2-(4-methoxy-3-prop-2-enylphenyl)propanoate
CID 58973658
N-[(1R,3S)-3-acetamido-1,3-bis(3,4-dimethoxyphenyl)propyl]acetamide
CID 14816122
bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate)
CID 157337826
methyl 2-[1-(3,4-dimethoxyphenyl)ethylamino]butanoate
CID 115353213
methyl 2-(butan-2-ylamino)-2-(3,4-dimethoxyphenyl)acetate
CID 61024813
1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770
(1S)-1-(3,4-dimethoxyphenyl)but-3-en-1-amine
CID 11521312

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dimethoxyphenyl)but-3-enoate?
The IUPAC name of methyl 2-(3,4-dimethoxyphenyl)but-3-enoate (CID 143227806) is methyl 2-(3,4-dimethoxyphenyl)but-3-enoate.
What is the SMILES notation for methyl 2-(3,4-dimethoxyphenyl)but-3-enoate?
The canonical SMILES for methyl 2-(3,4-dimethoxyphenyl)but-3-enoate is C=CC(C(=O)OC)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 2-(3,4-dimethoxyphenyl)but-3-enoate?
The InChIKey is WQLPZBCBZBTPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-5-10(13(14)17-4)9-6-7-11(15-2)12(8-9)16-3/h5-8,10H,1H2,2-4H3.
What are the key properties of methyl 2-(3,4-dimethoxyphenyl)but-3-enoate?
methyl 2-(3,4-dimethoxyphenyl)but-3-enoate has a molecular weight of 236.27 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dimethoxyphenyl)but-3-enoate is sourced from PubChem (CID 143227806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).