propyl 2-acetyl-4-methyl-3-oxopent-4-enoate

C11H16O4 — CID 54282161

IUPACpropyl 2-acetyl-4-methyl-3-oxopent-4-enoate
SMILESC=C(C)C(=O)C(C(C)=O)C(=O)OCCC
InChIInChI=1S/C11H16O4/c1-5-6-15-11(14)9(8(4)12)10(13)7(2)3/h9H,2,5-6H2,1,3-4H3
InChIKeyRRNQMQSIOMIPTK-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.29
Rot. Bonds6

About propyl 2-acetyl-4-methyl-3-oxopent-4-enoate

propyl 2-acetyl-4-methyl-3-oxopent-4-enoate (PubChem CID 54282161) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is propyl 2-acetyl-4-methyl-3-oxopent-4-enoate.

Molecular Properties

Compound Namepropyl 2-acetyl-4-methyl-3-oxopent-4-enoate
PubChem CID54282161
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namepropyl 2-acetyl-4-methyl-3-oxopent-4-enoate
SMILESC=C(C)C(=O)C(C(C)=O)C(=O)OCCC
InChIInChI=1S/C11H16O4/c1-5-6-15-11(14)9(8(4)12)10(13)7(2)3/h9H,2,5-6H2,1,3-4H3
InChIKeyRRNQMQSIOMIPTK-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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Related Compounds

propyl 2-amino-3-oxobutanoate
CID 174900765
butyl 2-acetyl-3-oxobutanoate
CID 4571459
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2-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-propyl oxalate
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propane;propyl 2-methylprop-2-enoate;yttrium
CID 158346337
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CID 142730005
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CID 158202415
dipropyl 2,3-diiodobutanedioate
CID 87640369
ethyl 2-acetyl-3-oxobutanoate;bis(propan-2-ol);titanium
CID 159659073
propyl acetate;hydrate
CID 122690555
2-propoxyprop-2-en-1-ol
CID 89416516
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CID 175389554

Frequently Asked Questions

What is the IUPAC name of propyl 2-acetyl-4-methyl-3-oxopent-4-enoate?
The IUPAC name of propyl 2-acetyl-4-methyl-3-oxopent-4-enoate (CID 54282161) is propyl 2-acetyl-4-methyl-3-oxopent-4-enoate.
What is the SMILES notation for propyl 2-acetyl-4-methyl-3-oxopent-4-enoate?
The canonical SMILES for propyl 2-acetyl-4-methyl-3-oxopent-4-enoate is C=C(C)C(=O)C(C(C)=O)C(=O)OCCC.
What is the InChIKey of propyl 2-acetyl-4-methyl-3-oxopent-4-enoate?
The InChIKey is RRNQMQSIOMIPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-5-6-15-11(14)9(8(4)12)10(13)7(2)3/h9H,2,5-6H2,1,3-4H3.
What are the key properties of propyl 2-acetyl-4-methyl-3-oxopent-4-enoate?
propyl 2-acetyl-4-methyl-3-oxopent-4-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 propyl 2-acetyl-4-methyl-3-oxopent-4-enoate is sourced from PubChem (CID 54282161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).