methyl 2-but-3-enoxyacetate

C7H12O3 — CID 13005699

IUPACmethyl 2-but-3-enoxyacetate
SMILESC=CCCOCC(=O)OC
InChIInChI=1S/C7H12O3/c1-3-4-5-10-6-7(8)9-2/h3H,1,4-6H2,2H3
InChIKeyLYKMAISAMNXNCS-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.75
Rot. Bonds5

About methyl 2-but-3-enoxyacetate

methyl 2-but-3-enoxyacetate (PubChem CID 13005699) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is methyl 2-but-3-enoxyacetate.

Molecular Properties

Compound Namemethyl 2-but-3-enoxyacetate
PubChem CID13005699
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Namemethyl 2-but-3-enoxyacetate
SMILESC=CCCOCC(=O)OC
InChIInChI=1S/C7H12O3/c1-3-4-5-10-6-7(8)9-2/h3H,1,4-6H2,2H3
InChIKeyLYKMAISAMNXNCS-UHFFFAOYSA-N
XLogP0.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-but-3-enoxyacetate?
The IUPAC name of methyl 2-but-3-enoxyacetate (CID 13005699) is methyl 2-but-3-enoxyacetate.
What is the SMILES notation for methyl 2-but-3-enoxyacetate?
The canonical SMILES for methyl 2-but-3-enoxyacetate is C=CCCOCC(=O)OC.
What is the InChIKey of methyl 2-but-3-enoxyacetate?
The InChIKey is LYKMAISAMNXNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-3-4-5-10-6-7(8)9-2/h3H,1,4-6H2,2H3.
What are the key properties of methyl 2-but-3-enoxyacetate?
methyl 2-but-3-enoxyacetate has a molecular weight of 144.17 g/mol, XLogP of 0.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-but-3-enoxyacetate is sourced from PubChem (CID 13005699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).