2-methoxy-6-propan-2-yloxan-4-one

C9H16O3 — CID 130030875

IUPAC2-methoxy-6-propan-2-yloxan-4-one
SMILESCOC1CC(=O)CC(C(C)C)O1
InChIInChI=1S/C9H16O3/c1-6(2)8-4-7(10)5-9(11-3)12-8/h6,8-9H,4-5H2,1-3H3
InChIKeyAPUGBYGGMTUHAI-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.36
Rot. Bonds2

About 2-methoxy-6-propan-2-yloxan-4-one

2-methoxy-6-propan-2-yloxan-4-one (PubChem CID 130030875) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-methoxy-6-propan-2-yloxan-4-one.

Molecular Properties

Compound Name2-methoxy-6-propan-2-yloxan-4-one
PubChem CID130030875
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-methoxy-6-propan-2-yloxan-4-one
SMILESCOC1CC(=O)CC(C(C)C)O1
InChIInChI=1S/C9H16O3/c1-6(2)8-4-7(10)5-9(11-3)12-8/h6,8-9H,4-5H2,1-3H3
InChIKeyAPUGBYGGMTUHAI-UHFFFAOYSA-N
XLogP1.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-propan-2-yloxan-4-one?
The IUPAC name of 2-methoxy-6-propan-2-yloxan-4-one (CID 130030875) is 2-methoxy-6-propan-2-yloxan-4-one.
What is the SMILES notation for 2-methoxy-6-propan-2-yloxan-4-one?
The canonical SMILES for 2-methoxy-6-propan-2-yloxan-4-one is COC1CC(=O)CC(C(C)C)O1.
What is the InChIKey of 2-methoxy-6-propan-2-yloxan-4-one?
The InChIKey is APUGBYGGMTUHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-6(2)8-4-7(10)5-9(11-3)12-8/h6,8-9H,4-5H2,1-3H3.
What are the key properties of 2-methoxy-6-propan-2-yloxan-4-one?
2-methoxy-6-propan-2-yloxan-4-one has a molecular weight of 172.22 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-propan-2-yloxan-4-one is sourced from PubChem (CID 130030875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).