methyl (E)-3-(2,5-dimethoxyphenyl)but-2-enoate

C13H16O4 — CID 140902716

IUPACmethyl (E)-3-(2,5-dimethoxyphenyl)but-2-enoate
SMILESCOC(=O)/C=C(\C)c1cc(OC)ccc1OC
InChIInChI=1S/C13H16O4/c1-9(7-13(14)17-4)11-8-10(15-2)5-6-12(11)16-3/h5-8H,1-4H3/b9-7+
InChIKeyZTBVLKLNMUJGDN-VQHVLOKHSA-N
MW236.27 g/mol
LogP2.28
Rot. Bonds4

About methyl (E)-3-(2,5-dimethoxyphenyl)but-2-enoate

methyl (E)-3-(2,5-dimethoxyphenyl)but-2-enoate (PubChem CID 140902716) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl (E)-3-(2,5-dimethoxyphenyl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2,5-dimethoxyphenyl)but-2-enoate
PubChem CID140902716
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl (E)-3-(2,5-dimethoxyphenyl)but-2-enoate
SMILESCOC(=O)/C=C(\C)c1cc(OC)ccc1OC
InChIInChI=1S/C13H16O4/c1-9(7-13(14)17-4)11-8-10(15-2)5-6-12(11)16-3/h5-8H,1-4H3/b9-7+
InChIKeyZTBVLKLNMUJGDN-VQHVLOKHSA-N
XLogP2.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-but-2-en-2-yl]-1,4-dimethoxybenzene
CID 10035483
methyl (Z)-4-(2,5-dimethoxyphenyl)pent-3-enoate
CID 90051649
1-(2,5-dimethoxyphenyl)-3-methylbut-2-en-1-one
CID 14222811
methyl (E)-3-(4-methoxyphenyl)but-2-enoate
CID 11074539
(2,5-dimethoxybenzoyl) 2,5-dimethoxybenzoate
CID 122207257
(E)-1-(2,5-dimethoxyphenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 5416106
2,2-dichloro-1-(2,5-dimethoxyphenyl)ethanone
CID 82626892
methyl 2-chloro-3-(2,5-dimethoxyphenyl)-3-oxopropanoate
CID 112513730
1-(2,5-dimethoxyphenyl)pentane-1,4-dione
CID 43608296
2,5-dimethoxy-N-(4-methoxyphenyl)benzamide
CID 8574615
1-(2,5-dimethoxyphenyl)-2,2-dimethoxyethanone
CID 79492414
(Z)-2-(2,5-dimethoxyphenyl)but-2-enenitrile
CID 82076703

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2,5-dimethoxyphenyl)but-2-enoate?
The IUPAC name of methyl (E)-3-(2,5-dimethoxyphenyl)but-2-enoate (CID 140902716) is methyl (E)-3-(2,5-dimethoxyphenyl)but-2-enoate.
What is the SMILES notation for methyl (E)-3-(2,5-dimethoxyphenyl)but-2-enoate?
The canonical SMILES for methyl (E)-3-(2,5-dimethoxyphenyl)but-2-enoate is COC(=O)/C=C(\C)c1cc(OC)ccc1OC.
What is the InChIKey of methyl (E)-3-(2,5-dimethoxyphenyl)but-2-enoate?
The InChIKey is ZTBVLKLNMUJGDN-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(7-13(14)17-4)11-8-10(15-2)5-6-12(11)16-3/h5-8H,1-4H3/b9-7+.
What are the key properties of methyl (E)-3-(2,5-dimethoxyphenyl)but-2-enoate?
methyl (E)-3-(2,5-dimethoxyphenyl)but-2-enoate has a molecular weight of 236.27 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2,5-dimethoxyphenyl)but-2-enoate is sourced from PubChem (CID 140902716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).