(4-methyl-3-oxopent-4-enyl) propanoate

C9H14O3 — CID 118670871

IUPAC(4-methyl-3-oxopent-4-enyl) propanoate
SMILESC=C(C)C(=O)CCOC(=O)CC
InChIInChI=1S/C9H14O3/c1-4-9(11)12-6-5-8(10)7(2)3/h2,4-6H2,1,3H3
InChIKeyNMCGIHBJOYXEDY-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds5

About (4-methyl-3-oxopent-4-enyl) propanoate

(4-methyl-3-oxopent-4-enyl) propanoate (PubChem CID 118670871) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (4-methyl-3-oxopent-4-enyl) propanoate.

Molecular Properties

Compound Name(4-methyl-3-oxopent-4-enyl) propanoate
PubChem CID118670871
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(4-methyl-3-oxopent-4-enyl) propanoate
SMILESC=C(C)C(=O)CCOC(=O)CC
InChIInChI=1S/C9H14O3/c1-4-9(11)12-6-5-8(10)7(2)3/h2,4-6H2,1,3H3
InChIKeyNMCGIHBJOYXEDY-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.47
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) propanoate?
The IUPAC name of (4-methyl-3-oxopent-4-enyl) propanoate (CID 118670871) is (4-methyl-3-oxopent-4-enyl) propanoate.
What is the SMILES notation for (4-methyl-3-oxopent-4-enyl) propanoate?
The canonical SMILES for (4-methyl-3-oxopent-4-enyl) propanoate is C=C(C)C(=O)CCOC(=O)CC.
What is the InChIKey of (4-methyl-3-oxopent-4-enyl) propanoate?
The InChIKey is NMCGIHBJOYXEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-9(11)12-6-5-8(10)7(2)3/h2,4-6H2,1,3H3.
What are the key properties of (4-methyl-3-oxopent-4-enyl) propanoate?
(4-methyl-3-oxopent-4-enyl) propanoate has a molecular weight of 170.21 g/mol, XLogP of 1.47, 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) propanoate is sourced from PubChem (CID 118670871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).