[4-oxo-2-(propoxymethyl)hex-5-enyl] prop-2-enoate

C13H20O4 — CID 118428875

IUPAC[4-oxo-2-(propoxymethyl)hex-5-enyl] prop-2-enoate
SMILESC=CC(=O)CC(COCCC)COC(=O)C=C
InChIInChI=1S/C13H20O4/c1-4-7-16-9-11(8-12(14)5-2)10-17-13(15)6-3/h5-6,11H,2-4,7-10H2,1H3
InChIKeyHFFMDSQNWCKSSR-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.90
Rot. Bonds10

About [4-oxo-2-(propoxymethyl)hex-5-enyl] prop-2-enoate

[4-oxo-2-(propoxymethyl)hex-5-enyl] prop-2-enoate (PubChem CID 118428875) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is [4-oxo-2-(propoxymethyl)hex-5-enyl] prop-2-enoate.

Molecular Properties

Compound Name[4-oxo-2-(propoxymethyl)hex-5-enyl] prop-2-enoate
PubChem CID118428875
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name[4-oxo-2-(propoxymethyl)hex-5-enyl] prop-2-enoate
SMILESC=CC(=O)CC(COCCC)COC(=O)C=C
InChIInChI=1S/C13H20O4/c1-4-7-16-9-11(8-12(14)5-2)10-17-13(15)6-3/h5-6,11H,2-4,7-10H2,1H3
InChIKeyHFFMDSQNWCKSSR-UHFFFAOYSA-N
XLogP1.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-oxo-2-(propoxymethyl)hex-5-enyl] prop-2-enoate?
The IUPAC name of [4-oxo-2-(propoxymethyl)hex-5-enyl] prop-2-enoate (CID 118428875) is [4-oxo-2-(propoxymethyl)hex-5-enyl] prop-2-enoate.
What is the SMILES notation for [4-oxo-2-(propoxymethyl)hex-5-enyl] prop-2-enoate?
The canonical SMILES for [4-oxo-2-(propoxymethyl)hex-5-enyl] prop-2-enoate is C=CC(=O)CC(COCCC)COC(=O)C=C.
What is the InChIKey of [4-oxo-2-(propoxymethyl)hex-5-enyl] prop-2-enoate?
The InChIKey is HFFMDSQNWCKSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-7-16-9-11(8-12(14)5-2)10-17-13(15)6-3/h5-6,11H,2-4,7-10H2,1H3.
What are the key properties of [4-oxo-2-(propoxymethyl)hex-5-enyl] prop-2-enoate?
[4-oxo-2-(propoxymethyl)hex-5-enyl] prop-2-enoate has a molecular weight of 240.30 g/mol, XLogP of 1.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-2-(propoxymethyl)hex-5-enyl] prop-2-enoate is sourced from PubChem (CID 118428875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).