3-butyl-5-methyloxolan-2-one

C9H16O2 — CID 29718

IUPAC3-butyl-5-methyloxolan-2-one
SMILESCCCCC1CC(C)OC1=O
InChIInChI=1S/C9H16O2/c1-3-4-5-8-6-7(2)11-9(8)10/h7-8H,3-6H2,1-2H3
InChIKeySLHHEERUKABFQC-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.13
Rot. Bonds3

About 3-butyl-5-methyloxolan-2-one

3-butyl-5-methyloxolan-2-one (PubChem CID 29718) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 3-butyl-5-methyloxolan-2-one.

Molecular Properties

Compound Name3-butyl-5-methyloxolan-2-one
PubChem CID29718
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name3-butyl-5-methyloxolan-2-one
SMILESCCCCC1CC(C)OC1=O
InChIInChI=1S/C9H16O2/c1-3-4-5-8-6-7(2)11-9(8)10/h7-8H,3-6H2,1-2H3
InChIKeySLHHEERUKABFQC-UHFFFAOYSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-methyloxolan-2-one?
The IUPAC name of 3-butyl-5-methyloxolan-2-one (CID 29718) is 3-butyl-5-methyloxolan-2-one.
What is the SMILES notation for 3-butyl-5-methyloxolan-2-one?
The canonical SMILES for 3-butyl-5-methyloxolan-2-one is CCCCC1CC(C)OC1=O.
What is the InChIKey of 3-butyl-5-methyloxolan-2-one?
The InChIKey is SLHHEERUKABFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-4-5-8-6-7(2)11-9(8)10/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-butyl-5-methyloxolan-2-one?
3-butyl-5-methyloxolan-2-one has a molecular weight of 156.22 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-methyloxolan-2-one is sourced from PubChem (CID 29718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).