(3-methyl-6-propyloxan-3-yl) acetate

C11H20O3 — CID 537807

IUPAC(3-methyl-6-propyloxan-3-yl) acetate
SMILESCCCC1CCC(C)(OC(C)=O)CO1
InChIInChI=1S/C11H20O3/c1-4-5-10-6-7-11(3,8-13-10)14-9(2)12/h10H,4-8H2,1-3H3
InChIKeyNUQGHEHSWBBAOL-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.29
Rot. Bonds3

About (3-methyl-6-propyloxan-3-yl) acetate

(3-methyl-6-propyloxan-3-yl) acetate (PubChem CID 537807) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (3-methyl-6-propyloxan-3-yl) acetate.

Molecular Properties

Compound Name(3-methyl-6-propyloxan-3-yl) acetate
PubChem CID537807
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(3-methyl-6-propyloxan-3-yl) acetate
SMILESCCCC1CCC(C)(OC(C)=O)CO1
InChIInChI=1S/C11H20O3/c1-4-5-10-6-7-11(3,8-13-10)14-9(2)12/h10H,4-8H2,1-3H3
InChIKeyNUQGHEHSWBBAOL-UHFFFAOYSA-N
XLogP2.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-6-propyloxan-3-yl) acetate?
The IUPAC name of (3-methyl-6-propyloxan-3-yl) acetate (CID 537807) is (3-methyl-6-propyloxan-3-yl) acetate.
What is the SMILES notation for (3-methyl-6-propyloxan-3-yl) acetate?
The canonical SMILES for (3-methyl-6-propyloxan-3-yl) acetate is CCCC1CCC(C)(OC(C)=O)CO1.
What is the InChIKey of (3-methyl-6-propyloxan-3-yl) acetate?
The InChIKey is NUQGHEHSWBBAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-4-5-10-6-7-11(3,8-13-10)14-9(2)12/h10H,4-8H2,1-3H3.
What are the key properties of (3-methyl-6-propyloxan-3-yl) acetate?
(3-methyl-6-propyloxan-3-yl) acetate has a molecular weight of 200.28 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-6-propyloxan-3-yl) acetate is sourced from PubChem (CID 537807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).