(4-methyl-3-oxopent-4-enyl) prop-2-enoate

C9H12O3 — CID 102343914

IUPAC(4-methyl-3-oxopent-4-enyl) prop-2-enoate
SMILESC=CC(=O)OCCC(=O)C(=C)C
InChIInChI=1S/C9H12O3/c1-4-9(11)12-6-5-8(10)7(2)3/h4H,1-2,5-6H2,3H3
InChIKeyLYKSQLPQKKXBDR-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.25
Rot. Bonds5

About (4-methyl-3-oxopent-4-enyl) prop-2-enoate

(4-methyl-3-oxopent-4-enyl) prop-2-enoate (PubChem CID 102343914) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (4-methyl-3-oxopent-4-enyl) prop-2-enoate.

Molecular Properties

Compound Name(4-methyl-3-oxopent-4-enyl) prop-2-enoate
PubChem CID102343914
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(4-methyl-3-oxopent-4-enyl) prop-2-enoate
SMILESC=CC(=O)OCCC(=O)C(=C)C
InChIInChI=1S/C9H12O3/c1-4-9(11)12-6-5-8(10)7(2)3/h4H,1-2,5-6H2,3H3
InChIKeyLYKSQLPQKKXBDR-UHFFFAOYSA-N
XLogP1.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-oxopent-4-enyl) prop-2-enoate?
The IUPAC name of (4-methyl-3-oxopent-4-enyl) prop-2-enoate (CID 102343914) is (4-methyl-3-oxopent-4-enyl) prop-2-enoate.
What is the SMILES notation for (4-methyl-3-oxopent-4-enyl) prop-2-enoate?
The canonical SMILES for (4-methyl-3-oxopent-4-enyl) prop-2-enoate is C=CC(=O)OCCC(=O)C(=C)C.
What is the InChIKey of (4-methyl-3-oxopent-4-enyl) prop-2-enoate?
The InChIKey is LYKSQLPQKKXBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-4-9(11)12-6-5-8(10)7(2)3/h4H,1-2,5-6H2,3H3.
What are the key properties of (4-methyl-3-oxopent-4-enyl) prop-2-enoate?
(4-methyl-3-oxopent-4-enyl) prop-2-enoate has a molecular weight of 168.19 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-oxopent-4-enyl) prop-2-enoate is sourced from PubChem (CID 102343914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).