methyl (Z)-3-acetyloxybut-2-enoate

C7H10O4 — CID 6437326

IUPACmethyl (Z)-3-acetyloxybut-2-enoate
SMILESCOC(=O)/C=C(/C)OC(C)=O
InChIInChI=1S/C7H10O4/c1-5(11-6(2)8)4-7(9)10-3/h4H,1-3H3/b5-4-
InChIKeyDEJKBQLJBNGQIU-PLNGDYQASA-N
MW158.15 g/mol
LogP0.63
Rot. Bonds2

About methyl (Z)-3-acetyloxybut-2-enoate

methyl (Z)-3-acetyloxybut-2-enoate (PubChem CID 6437326) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is methyl (Z)-3-acetyloxybut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-acetyloxybut-2-enoate
PubChem CID6437326
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Namemethyl (Z)-3-acetyloxybut-2-enoate
SMILESCOC(=O)/C=C(/C)OC(C)=O
InChIInChI=1S/C7H10O4/c1-5(11-6(2)8)4-7(9)10-3/h4H,1-3H3/b5-4-
InChIKeyDEJKBQLJBNGQIU-PLNGDYQASA-N
XLogP0.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.63
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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Related Compounds

methyl (Z)-3-methylpent-2-enoate
CID 12524083
prop-2-enyl (Z)-3-acetyloxybut-2-enoate
CID 20836239
methyl 3-hydroxybut-2-enoate
CID 54691070
dimethyl (E)-4-hydroxy-3-methylpent-2-enedioate
CID 91747716
[(E)-1-methoxyprop-1-en-2-yl] acetate
CID 15038734
methyl (E)-3-dimethoxyphosphoryloxybut-2-enoate
CID 5355863
methyl (E)-3-(oxiran-2-ylmethoxy)but-2-enoate
CID 12787162
methyl (E)-3-methyl-4-oxobut-2-enoate
CID 10953519
dimethyl 2-methylbut-2-enedioate
CID 12045
2-cyanoethyl (E)-3-acetyloxybut-2-enoate
CID 175675511
methyl 3-acetyloxy-4-methylocta-2,4,7-trienoate
CID 71428316
[(E)-1-methoxyprop-1-enyl] acetate
CID 22242401

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-acetyloxybut-2-enoate?
The IUPAC name of methyl (Z)-3-acetyloxybut-2-enoate (CID 6437326) is methyl (Z)-3-acetyloxybut-2-enoate.
What is the SMILES notation for methyl (Z)-3-acetyloxybut-2-enoate?
The canonical SMILES for methyl (Z)-3-acetyloxybut-2-enoate is COC(=O)/C=C(/C)OC(C)=O.
What is the InChIKey of methyl (Z)-3-acetyloxybut-2-enoate?
The InChIKey is DEJKBQLJBNGQIU-PLNGDYQASA-N. The full InChI is InChI=1S/C7H10O4/c1-5(11-6(2)8)4-7(9)10-3/h4H,1-3H3/b5-4-.
What are the key properties of methyl (Z)-3-acetyloxybut-2-enoate?
methyl (Z)-3-acetyloxybut-2-enoate has a molecular weight of 158.15 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-acetyloxybut-2-enoate is sourced from PubChem (CID 6437326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).