(6-butyl-5-oxooxan-2-yl) acetate

C11H18O4 — CID 71370202

IUPAC(6-butyl-5-oxooxan-2-yl) acetate
SMILESCCCCC1OC(OC(C)=O)CCC1=O
InChIInChI=1S/C11H18O4/c1-3-4-5-10-9(13)6-7-11(15-10)14-8(2)12/h10-11H,3-7H2,1-2H3
InChIKeyYFSURPBTNKZQSK-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.81
Rot. Bonds4

About (6-butyl-5-oxooxan-2-yl) acetate

(6-butyl-5-oxooxan-2-yl) acetate (PubChem CID 71370202) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (6-butyl-5-oxooxan-2-yl) acetate.

Molecular Properties

Compound Name(6-butyl-5-oxooxan-2-yl) acetate
PubChem CID71370202
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(6-butyl-5-oxooxan-2-yl) acetate
SMILESCCCCC1OC(OC(C)=O)CCC1=O
InChIInChI=1S/C11H18O4/c1-3-4-5-10-9(13)6-7-11(15-10)14-8(2)12/h10-11H,3-7H2,1-2H3
InChIKeyYFSURPBTNKZQSK-UHFFFAOYSA-N
XLogP1.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6-butyl-5-oxooxan-2-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6-butyl-5-oxooxan-2-yl) acetate?
The IUPAC name of (6-butyl-5-oxooxan-2-yl) acetate (CID 71370202) is (6-butyl-5-oxooxan-2-yl) acetate.
What is the SMILES notation for (6-butyl-5-oxooxan-2-yl) acetate?
The canonical SMILES for (6-butyl-5-oxooxan-2-yl) acetate is CCCCC1OC(OC(C)=O)CCC1=O.
What is the InChIKey of (6-butyl-5-oxooxan-2-yl) acetate?
The InChIKey is YFSURPBTNKZQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-3-4-5-10-9(13)6-7-11(15-10)14-8(2)12/h10-11H,3-7H2,1-2H3.
What are the key properties of (6-butyl-5-oxooxan-2-yl) acetate?
(6-butyl-5-oxooxan-2-yl) acetate has a molecular weight of 214.26 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-butyl-5-oxooxan-2-yl) acetate is sourced from PubChem (CID 71370202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).