5-hexyl-3-methylideneoxolan-2-one

C11H18O2 — CID 10856134

IUPAC5-hexyl-3-methylideneoxolan-2-one
SMILESC=C1CC(CCCCCC)OC1=O
InChIInChI=1S/C11H18O2/c1-3-4-5-6-7-10-8-9(2)11(12)13-10/h10H,2-8H2,1H3
InChIKeyINOBTMXEJORGST-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.83
Rot. Bonds5

About 5-hexyl-3-methylideneoxolan-2-one

5-hexyl-3-methylideneoxolan-2-one (PubChem CID 10856134) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 5-hexyl-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name5-hexyl-3-methylideneoxolan-2-one
PubChem CID10856134
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name5-hexyl-3-methylideneoxolan-2-one
SMILESC=C1CC(CCCCCC)OC1=O
InChIInChI=1S/C11H18O2/c1-3-4-5-6-7-10-8-9(2)11(12)13-10/h10H,2-8H2,1H3
InChIKeyINOBTMXEJORGST-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-hexyl-3-methylideneoxolan-2-one?
The IUPAC name of 5-hexyl-3-methylideneoxolan-2-one (CID 10856134) is 5-hexyl-3-methylideneoxolan-2-one.
What is the SMILES notation for 5-hexyl-3-methylideneoxolan-2-one?
The canonical SMILES for 5-hexyl-3-methylideneoxolan-2-one is C=C1CC(CCCCCC)OC1=O.
What is the InChIKey of 5-hexyl-3-methylideneoxolan-2-one?
The InChIKey is INOBTMXEJORGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-3-4-5-6-7-10-8-9(2)11(12)13-10/h10H,2-8H2,1H3.
What are the key properties of 5-hexyl-3-methylideneoxolan-2-one?
5-hexyl-3-methylideneoxolan-2-one has a molecular weight of 182.26 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-3-methylideneoxolan-2-one is sourced from PubChem (CID 10856134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).