methyl 2,3-dimethoxybut-3-enoate

C7H12O4 — CID 522784

IUPACmethyl 2,3-dimethoxybut-3-enoate
SMILESC=C(OC)C(OC)C(=O)OC
InChIInChI=1S/C7H12O4/c1-5(9-2)6(10-3)7(8)11-4/h6H,1H2,2-4H3
InChIKeyJHQCIXLLYZYJQW-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.33
Rot. Bonds4

About methyl 2,3-dimethoxybut-3-enoate

methyl 2,3-dimethoxybut-3-enoate (PubChem CID 522784) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is methyl 2,3-dimethoxybut-3-enoate.

Molecular Properties

Compound Namemethyl 2,3-dimethoxybut-3-enoate
PubChem CID522784
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Namemethyl 2,3-dimethoxybut-3-enoate
SMILESC=C(OC)C(OC)C(=O)OC
InChIInChI=1S/C7H12O4/c1-5(9-2)6(10-3)7(8)11-4/h6H,1H2,2-4H3
InChIKeyJHQCIXLLYZYJQW-UHFFFAOYSA-N
XLogP0.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-acetyloxybut-3-enoate
CID 14415563
3,4-dimethoxy-3H-furan-2-one
CID 69251160
Ethenyl 2-methoxybut-3-enoate
CID 139683352
(2-Methoxy-2-oxoethyl) 5-oxo-2-(3-oxopropa-1,2-dienoxy)penta-3,4-dienoate
CID 140362214
Methyl 2-methoxy-4-oxobut-3-enoate
CID 141152651
3-Ethenoxybut-3-en-2-yl 3-ethenoxybut-3-enoate
CID 141204803
Ethyl 3-methylideneoxirane-2-carboxylate
CID 141365543
(1-Ethoxy-1-oxopropan-2-yl) 5-oxo-2-(3-oxopropa-1,2-dienoxy)penta-3,4-dienoate
CID 145778092
(4-acetyloxy-2-oxo-3H-furan-3-yl) acetate
CID 145831786
3,4-diethoxy-3H-furan-2-one
CID 150170529
Methyl 3-methylideneoxirane-2-carboxylate
CID 151230325
[(2R)-3-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybut-3-en-2-yl] (2R)-2-methoxypropanoate
CID 155159020

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dimethoxybut-3-enoate?
The IUPAC name of methyl 2,3-dimethoxybut-3-enoate (CID 522784) is methyl 2,3-dimethoxybut-3-enoate.
What is the SMILES notation for methyl 2,3-dimethoxybut-3-enoate?
The canonical SMILES for methyl 2,3-dimethoxybut-3-enoate is C=C(OC)C(OC)C(=O)OC.
What is the InChIKey of methyl 2,3-dimethoxybut-3-enoate?
The InChIKey is JHQCIXLLYZYJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-5(9-2)6(10-3)7(8)11-4/h6H,1H2,2-4H3.
What are the key properties of methyl 2,3-dimethoxybut-3-enoate?
methyl 2,3-dimethoxybut-3-enoate has a molecular weight of 160.17 g/mol, XLogP of 0.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dimethoxybut-3-enoate is sourced from PubChem (CID 522784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).