3-ethyl-1-(oxan-4-yl)hexan-2-one

C13H24O2 — CID 123425617

IUPAC3-ethyl-1-(oxan-4-yl)hexan-2-one
SMILESCCCC(CC)C(=O)CC1CCOCC1
InChIInChI=1S/C13H24O2/c1-3-5-12(4-2)13(14)10-11-6-8-15-9-7-11/h11-12H,3-10H2,1-2H3
InChIKeyXIRHYGJXTIDHSO-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.20
Rot. Bonds6

About 3-ethyl-1-(oxan-4-yl)hexan-2-one

3-ethyl-1-(oxan-4-yl)hexan-2-one (PubChem CID 123425617) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 3-ethyl-1-(oxan-4-yl)hexan-2-one.

Molecular Properties

Compound Name3-ethyl-1-(oxan-4-yl)hexan-2-one
PubChem CID123425617
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name3-ethyl-1-(oxan-4-yl)hexan-2-one
SMILESCCCC(CC)C(=O)CC1CCOCC1
InChIInChI=1S/C13H24O2/c1-3-5-12(4-2)13(14)10-11-6-8-15-9-7-11/h11-12H,3-10H2,1-2H3
InChIKeyXIRHYGJXTIDHSO-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(oxan-4-yl)-3-propylhexan-2-one
CID 114969192
4-amino-3-methyl-1-(oxan-4-yl)butan-2-one
CID 116564545
1-cyclohexyl-3-ethylpentan-2-one
CID 114967631
3-methyl-1-(oxolan-3-yl)pentan-2-one
CID 103986310
5-(cyclopropylmethyl)-2-methyloctan-4-one
CID 59143682
3-(aminomethyl)-1-cyclohexylpentan-2-one
CID 116575171
N-[(3R)-2-methylpentan-3-yl]-2-(oxan-4-yl)acetamide
CID 169194388
1-(oxan-4-ylmethylamino)pentan-2-ol
CID 115685627
methyl 2-[[2-(oxan-4-yl)ethylamino]methyl]butanoate
CID 115253236
1-(oxan-4-yl)-4-propoxybutan-2-one
CID 105092006
methyl 2-ethyl-3-oxo-4-(oxolan-3-yl)butanoate
CID 103987726
N-[(3S)-hexan-3-yl]oxane-4-carboxamide
CID 170970278

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(oxan-4-yl)hexan-2-one?
The IUPAC name of 3-ethyl-1-(oxan-4-yl)hexan-2-one (CID 123425617) is 3-ethyl-1-(oxan-4-yl)hexan-2-one.
What is the SMILES notation for 3-ethyl-1-(oxan-4-yl)hexan-2-one?
The canonical SMILES for 3-ethyl-1-(oxan-4-yl)hexan-2-one is CCCC(CC)C(=O)CC1CCOCC1.
What is the InChIKey of 3-ethyl-1-(oxan-4-yl)hexan-2-one?
The InChIKey is XIRHYGJXTIDHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-3-5-12(4-2)13(14)10-11-6-8-15-9-7-11/h11-12H,3-10H2,1-2H3.
What are the key properties of 3-ethyl-1-(oxan-4-yl)hexan-2-one?
3-ethyl-1-(oxan-4-yl)hexan-2-one has a molecular weight of 212.33 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(oxan-4-yl)hexan-2-one is sourced from PubChem (CID 123425617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).