3-propan-2-yl-6-propyloxan-2-one

C11H20O2 — CID 121443902

IUPAC3-propan-2-yl-6-propyloxan-2-one
SMILESCCCC1CCC(C(C)C)C(=O)O1
InChIInChI=1S/C11H20O2/c1-4-5-9-6-7-10(8(2)3)11(12)13-9/h8-10H,4-7H2,1-3H3
InChIKeyQBJOUWNCWXJNCN-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.76
Rot. Bonds3

About 3-propan-2-yl-6-propyloxan-2-one

3-propan-2-yl-6-propyloxan-2-one (PubChem CID 121443902) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 3-propan-2-yl-6-propyloxan-2-one.

Molecular Properties

Compound Name3-propan-2-yl-6-propyloxan-2-one
PubChem CID121443902
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name3-propan-2-yl-6-propyloxan-2-one
SMILESCCCC1CCC(C(C)C)C(=O)O1
InChIInChI=1S/C11H20O2/c1-4-5-9-6-7-10(8(2)3)11(12)13-9/h8-10H,4-7H2,1-3H3
InChIKeyQBJOUWNCWXJNCN-UHFFFAOYSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-6-propyloxan-2-one?
The IUPAC name of 3-propan-2-yl-6-propyloxan-2-one (CID 121443902) is 3-propan-2-yl-6-propyloxan-2-one.
What is the SMILES notation for 3-propan-2-yl-6-propyloxan-2-one?
The canonical SMILES for 3-propan-2-yl-6-propyloxan-2-one is CCCC1CCC(C(C)C)C(=O)O1.
What is the InChIKey of 3-propan-2-yl-6-propyloxan-2-one?
The InChIKey is QBJOUWNCWXJNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-5-9-6-7-10(8(2)3)11(12)13-9/h8-10H,4-7H2,1-3H3.
What are the key properties of 3-propan-2-yl-6-propyloxan-2-one?
3-propan-2-yl-6-propyloxan-2-one has a molecular weight of 184.28 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-6-propyloxan-2-one is sourced from PubChem (CID 121443902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).