5-(4-methylidene-6-oxooxan-3-yl)pentanal

C11H16O3 — CID 89390571

IUPAC5-(4-methylidene-6-oxooxan-3-yl)pentanal
SMILESC=C1CC(=O)OCC1CCCCC=O
InChIInChI=1S/C11H16O3/c1-9-7-11(13)14-8-10(9)5-3-2-4-6-12/h6,10H,1-5,7-8H2
InChIKeyZQYZBSQZZRUVCP-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.87
Rot. Bonds5

About 5-(4-methylidene-6-oxooxan-3-yl)pentanal

5-(4-methylidene-6-oxooxan-3-yl)pentanal (PubChem CID 89390571) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 5-(4-methylidene-6-oxooxan-3-yl)pentanal.

Molecular Properties

Compound Name5-(4-methylidene-6-oxooxan-3-yl)pentanal
PubChem CID89390571
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name5-(4-methylidene-6-oxooxan-3-yl)pentanal
SMILESC=C1CC(=O)OCC1CCCCC=O
InChIInChI=1S/C11H16O3/c1-9-7-11(13)14-8-10(9)5-3-2-4-6-12/h6,10H,1-5,7-8H2
InChIKeyZQYZBSQZZRUVCP-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylidene-6-oxooxan-3-yl)pentanal?
The IUPAC name of 5-(4-methylidene-6-oxooxan-3-yl)pentanal (CID 89390571) is 5-(4-methylidene-6-oxooxan-3-yl)pentanal.
What is the SMILES notation for 5-(4-methylidene-6-oxooxan-3-yl)pentanal?
The canonical SMILES for 5-(4-methylidene-6-oxooxan-3-yl)pentanal is C=C1CC(=O)OCC1CCCCC=O.
What is the InChIKey of 5-(4-methylidene-6-oxooxan-3-yl)pentanal?
The InChIKey is ZQYZBSQZZRUVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-9-7-11(13)14-8-10(9)5-3-2-4-6-12/h6,10H,1-5,7-8H2.
What are the key properties of 5-(4-methylidene-6-oxooxan-3-yl)pentanal?
5-(4-methylidene-6-oxooxan-3-yl)pentanal has a molecular weight of 196.25 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylidene-6-oxooxan-3-yl)pentanal is sourced from PubChem (CID 89390571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).