3-methylidene-5-[(E)-non-3-enyl]oxolan-2-one

C14H22O2 — CID 101160756

IUPAC3-methylidene-5-[(E)-non-3-enyl]oxolan-2-one
SMILESC=C1CC(CC/C=C/CCCCC)OC1=O
InChIInChI=1S/C14H22O2/c1-3-4-5-6-7-8-9-10-13-11-12(2)14(15)16-13/h7-8,13H,2-6,9-11H2,1H3/b8-7+
InChIKeyMDXHNCRQGPRIBB-BQYQJAHWSA-N
MW222.33 g/mol
LogP3.77
Rot. Bonds7

About 3-methylidene-5-[(E)-non-3-enyl]oxolan-2-one

3-methylidene-5-[(E)-non-3-enyl]oxolan-2-one (PubChem CID 101160756) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-methylidene-5-[(E)-non-3-enyl]oxolan-2-one.

Molecular Properties

Compound Name3-methylidene-5-[(E)-non-3-enyl]oxolan-2-one
PubChem CID101160756
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name3-methylidene-5-[(E)-non-3-enyl]oxolan-2-one
SMILESC=C1CC(CC/C=C/CCCCC)OC1=O
InChIInChI=1S/C14H22O2/c1-3-4-5-6-7-8-9-10-13-11-12(2)14(15)16-13/h7-8,13H,2-6,9-11H2,1H3/b8-7+
InChIKeyMDXHNCRQGPRIBB-BQYQJAHWSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-5-[(E)-non-3-enyl]oxolan-2-one?
The IUPAC name of 3-methylidene-5-[(E)-non-3-enyl]oxolan-2-one (CID 101160756) is 3-methylidene-5-[(E)-non-3-enyl]oxolan-2-one.
What is the SMILES notation for 3-methylidene-5-[(E)-non-3-enyl]oxolan-2-one?
The canonical SMILES for 3-methylidene-5-[(E)-non-3-enyl]oxolan-2-one is C=C1CC(CC/C=C/CCCCC)OC1=O.
What is the InChIKey of 3-methylidene-5-[(E)-non-3-enyl]oxolan-2-one?
The InChIKey is MDXHNCRQGPRIBB-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H22O2/c1-3-4-5-6-7-8-9-10-13-11-12(2)14(15)16-13/h7-8,13H,2-6,9-11H2,1H3/b8-7+.
What are the key properties of 3-methylidene-5-[(E)-non-3-enyl]oxolan-2-one?
3-methylidene-5-[(E)-non-3-enyl]oxolan-2-one has a molecular weight of 222.33 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-5-[(E)-non-3-enyl]oxolan-2-one is sourced from PubChem (CID 101160756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).