5-methyl-4-(oxan-2-yl)hexan-2-one

C12H22O2 — CID 176760505

IUPAC5-methyl-4-(oxan-2-yl)hexan-2-one
SMILESCC(=O)CC(C(C)C)C1CCCCO1
InChIInChI=1S/C12H22O2/c1-9(2)11(8-10(3)13)12-6-4-5-7-14-12/h9,11-12H,4-8H2,1-3H3
InChIKeyYOPDTYWKLHRBLA-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.81
Rot. Bonds4

About 5-methyl-4-(oxan-2-yl)hexan-2-one

5-methyl-4-(oxan-2-yl)hexan-2-one (PubChem CID 176760505) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 5-methyl-4-(oxan-2-yl)hexan-2-one.

Molecular Properties

Compound Name5-methyl-4-(oxan-2-yl)hexan-2-one
PubChem CID176760505
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name5-methyl-4-(oxan-2-yl)hexan-2-one
SMILESCC(=O)CC(C(C)C)C1CCCCO1
InChIInChI=1S/C12H22O2/c1-9(2)11(8-10(3)13)12-6-4-5-7-14-12/h9,11-12H,4-8H2,1-3H3
InChIKeyYOPDTYWKLHRBLA-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(oxan-2-yl)hexan-2-one?
The IUPAC name of 5-methyl-4-(oxan-2-yl)hexan-2-one (CID 176760505) is 5-methyl-4-(oxan-2-yl)hexan-2-one.
What is the SMILES notation for 5-methyl-4-(oxan-2-yl)hexan-2-one?
The canonical SMILES for 5-methyl-4-(oxan-2-yl)hexan-2-one is CC(=O)CC(C(C)C)C1CCCCO1.
What is the InChIKey of 5-methyl-4-(oxan-2-yl)hexan-2-one?
The InChIKey is YOPDTYWKLHRBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-9(2)11(8-10(3)13)12-6-4-5-7-14-12/h9,11-12H,4-8H2,1-3H3.
What are the key properties of 5-methyl-4-(oxan-2-yl)hexan-2-one?
5-methyl-4-(oxan-2-yl)hexan-2-one has a molecular weight of 198.31 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(oxan-2-yl)hexan-2-one is sourced from PubChem (CID 176760505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).