(3-acetyl-4-oxopentyl) 2-methylprop-2-enoate

C11H16O4 — CID 87625418

IUPAC(3-acetyl-4-oxopentyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(C(C)=O)C(C)=O
InChIInChI=1S/C11H16O4/c1-7(2)11(14)15-6-5-10(8(3)12)9(4)13/h10H,1,5-6H2,2-4H3
InChIKeyMEEXPKSCVFDCKB-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.29
Rot. Bonds6

About (3-acetyl-4-oxopentyl) 2-methylprop-2-enoate

(3-acetyl-4-oxopentyl) 2-methylprop-2-enoate (PubChem CID 87625418) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (3-acetyl-4-oxopentyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3-acetyl-4-oxopentyl) 2-methylprop-2-enoate
PubChem CID87625418
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(3-acetyl-4-oxopentyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(C(C)=O)C(C)=O
InChIInChI=1S/C11H16O4/c1-7(2)11(14)15-6-5-10(8(3)12)9(4)13/h10H,1,5-6H2,2-4H3
InChIKeyMEEXPKSCVFDCKB-UHFFFAOYSA-N
XLogP1.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-acetyl-4-oxopentyl) 2-methylprop-2-enoate?
The IUPAC name of (3-acetyl-4-oxopentyl) 2-methylprop-2-enoate (CID 87625418) is (3-acetyl-4-oxopentyl) 2-methylprop-2-enoate.
What is the SMILES notation for (3-acetyl-4-oxopentyl) 2-methylprop-2-enoate?
The canonical SMILES for (3-acetyl-4-oxopentyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(C(C)=O)C(C)=O.
What is the InChIKey of (3-acetyl-4-oxopentyl) 2-methylprop-2-enoate?
The InChIKey is MEEXPKSCVFDCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-7(2)11(14)15-6-5-10(8(3)12)9(4)13/h10H,1,5-6H2,2-4H3.
What are the key properties of (3-acetyl-4-oxopentyl) 2-methylprop-2-enoate?
(3-acetyl-4-oxopentyl) 2-methylprop-2-enoate has a molecular weight of 212.24 g/mol, XLogP of 1.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-4-oxopentyl) 2-methylprop-2-enoate is sourced from PubChem (CID 87625418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).