5-butyl-3-methylideneoxolan-2-one

C9H14O2 — CID 10820778

IUPAC5-butyl-3-methylideneoxolan-2-one
SMILESC=C1CC(CCCC)OC1=O
InChIInChI=1S/C9H14O2/c1-3-4-5-8-6-7(2)9(10)11-8/h8H,2-6H2,1H3
InChIKeyUYHAOVWDFLWADN-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.05
Rot. Bonds3

About 5-butyl-3-methylideneoxolan-2-one

5-butyl-3-methylideneoxolan-2-one (PubChem CID 10820778) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 5-butyl-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name5-butyl-3-methylideneoxolan-2-one
PubChem CID10820778
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name5-butyl-3-methylideneoxolan-2-one
SMILESC=C1CC(CCCC)OC1=O
InChIInChI=1S/C9H14O2/c1-3-4-5-8-6-7(2)9(10)11-8/h8H,2-6H2,1H3
InChIKeyUYHAOVWDFLWADN-UHFFFAOYSA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-butyl-3-methylideneoxolan-2-one?
The IUPAC name of 5-butyl-3-methylideneoxolan-2-one (CID 10820778) is 5-butyl-3-methylideneoxolan-2-one.
What is the SMILES notation for 5-butyl-3-methylideneoxolan-2-one?
The canonical SMILES for 5-butyl-3-methylideneoxolan-2-one is C=C1CC(CCCC)OC1=O.
What is the InChIKey of 5-butyl-3-methylideneoxolan-2-one?
The InChIKey is UYHAOVWDFLWADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-4-5-8-6-7(2)9(10)11-8/h8H,2-6H2,1H3.
What are the key properties of 5-butyl-3-methylideneoxolan-2-one?
5-butyl-3-methylideneoxolan-2-one has a molecular weight of 154.21 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-methylideneoxolan-2-one is sourced from PubChem (CID 10820778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).