methyl (E)-3-acetyloxy-2-formylprop-2-enoate

C7H8O5 — CID 13379397

IUPACmethyl (E)-3-acetyloxy-2-formylprop-2-enoate
SMILESCOC(=O)/C(C=O)=C/OC(C)=O
InChIInChI=1S/C7H8O5/c1-5(9)12-4-6(3-8)7(10)11-2/h3-4H,1-2H3/b6-4+
InChIKeyJPTNLURSMYHCNS-GQCTYLIASA-N
MW172.14 g/mol
LogP-0.19
Rot. Bonds3

About methyl (E)-3-acetyloxy-2-formylprop-2-enoate

methyl (E)-3-acetyloxy-2-formylprop-2-enoate (PubChem CID 13379397) has the molecular formula C7H8O5 and a molecular weight of 172.14 g/mol. Its IUPAC name is methyl (E)-3-acetyloxy-2-formylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-acetyloxy-2-formylprop-2-enoate
PubChem CID13379397
Molecular FormulaC7H8O5
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Namemethyl (E)-3-acetyloxy-2-formylprop-2-enoate
SMILESCOC(=O)/C(C=O)=C/OC(C)=O
InChIInChI=1S/C7H8O5/c1-5(9)12-4-6(3-8)7(10)11-2/h3-4H,1-2H3/b6-4+
InChIKeyJPTNLURSMYHCNS-GQCTYLIASA-N
XLogP-0.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-acetyloxy-2-formylprop-2-enoate?
The IUPAC name of methyl (E)-3-acetyloxy-2-formylprop-2-enoate (CID 13379397) is methyl (E)-3-acetyloxy-2-formylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-acetyloxy-2-formylprop-2-enoate?
The canonical SMILES for methyl (E)-3-acetyloxy-2-formylprop-2-enoate is COC(=O)/C(C=O)=C/OC(C)=O.
What is the InChIKey of methyl (E)-3-acetyloxy-2-formylprop-2-enoate?
The InChIKey is JPTNLURSMYHCNS-GQCTYLIASA-N. The full InChI is InChI=1S/C7H8O5/c1-5(9)12-4-6(3-8)7(10)11-2/h3-4H,1-2H3/b6-4+.
What are the key properties of methyl (E)-3-acetyloxy-2-formylprop-2-enoate?
methyl (E)-3-acetyloxy-2-formylprop-2-enoate has a molecular weight of 172.14 g/mol, XLogP of -0.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-acetyloxy-2-formylprop-2-enoate is sourced from PubChem (CID 13379397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).