2-methoxycarbonylprop-2-enyl 2-acetylpent-4-enoate

C12H16O5 — CID 54762734

IUPAC2-methoxycarbonylprop-2-enyl 2-acetylpent-4-enoate
SMILESC=CCC(C(C)=O)C(=O)OCC(=C)C(=O)OC
InChIInChI=1S/C12H16O5/c1-5-6-10(9(3)13)12(15)17-7-8(2)11(14)16-4/h5,10H,1-2,6-7H2,3-4H3
InChIKeyRXYZPYBZLNKWCZ-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.04
Rot. Bonds7

About 2-methoxycarbonylprop-2-enyl 2-acetylpent-4-enoate

2-methoxycarbonylprop-2-enyl 2-acetylpent-4-enoate (PubChem CID 54762734) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 2-methoxycarbonylprop-2-enyl 2-acetylpent-4-enoate.

Molecular Properties

Compound Name2-methoxycarbonylprop-2-enyl 2-acetylpent-4-enoate
PubChem CID54762734
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name2-methoxycarbonylprop-2-enyl 2-acetylpent-4-enoate
SMILESC=CCC(C(C)=O)C(=O)OCC(=C)C(=O)OC
InChIInChI=1S/C12H16O5/c1-5-6-10(9(3)13)12(15)17-7-8(2)11(14)16-4/h5,10H,1-2,6-7H2,3-4H3
InChIKeyRXYZPYBZLNKWCZ-UHFFFAOYSA-N
XLogP1.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonylprop-2-enyl 2-acetylpent-4-enoate?
The IUPAC name of 2-methoxycarbonylprop-2-enyl 2-acetylpent-4-enoate (CID 54762734) is 2-methoxycarbonylprop-2-enyl 2-acetylpent-4-enoate.
What is the SMILES notation for 2-methoxycarbonylprop-2-enyl 2-acetylpent-4-enoate?
The canonical SMILES for 2-methoxycarbonylprop-2-enyl 2-acetylpent-4-enoate is C=CCC(C(C)=O)C(=O)OCC(=C)C(=O)OC.
What is the InChIKey of 2-methoxycarbonylprop-2-enyl 2-acetylpent-4-enoate?
The InChIKey is RXYZPYBZLNKWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-5-6-10(9(3)13)12(15)17-7-8(2)11(14)16-4/h5,10H,1-2,6-7H2,3-4H3.
What are the key properties of 2-methoxycarbonylprop-2-enyl 2-acetylpent-4-enoate?
2-methoxycarbonylprop-2-enyl 2-acetylpent-4-enoate has a molecular weight of 240.25 g/mol, XLogP of 1.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonylprop-2-enyl 2-acetylpent-4-enoate is sourced from PubChem (CID 54762734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).