3-ethyl-1-(oxan-4-yl)pentan-1-one

C12H22O2 — CID 82919619

IUPAC3-ethyl-1-(oxan-4-yl)pentan-1-one
SMILESCCC(CC)CC(=O)C1CCOCC1
InChIInChI=1S/C12H22O2/c1-3-10(4-2)9-12(13)11-5-7-14-8-6-11/h10-11H,3-9H2,1-2H3
InChIKeyWDMBPBMEFCQYGJ-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.81
Rot. Bonds5

About 3-ethyl-1-(oxan-4-yl)pentan-1-one

3-ethyl-1-(oxan-4-yl)pentan-1-one (PubChem CID 82919619) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-ethyl-1-(oxan-4-yl)pentan-1-one.

Molecular Properties

Compound Name3-ethyl-1-(oxan-4-yl)pentan-1-one
PubChem CID82919619
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3-ethyl-1-(oxan-4-yl)pentan-1-one
SMILESCCC(CC)CC(=O)C1CCOCC1
InChIInChI=1S/C12H22O2/c1-3-10(4-2)9-12(13)11-5-7-14-8-6-11/h10-11H,3-9H2,1-2H3
InChIKeyWDMBPBMEFCQYGJ-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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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Related Compounds

3-methyl-1-(oxan-4-yl)pentan-1-one
CID 65328998
3-methyl-1-(oxan-4-yl)butan-1-one
CID 63935044
3-methyl-1-(oxolan-3-yl)pentan-1-one
CID 65330399
3-(aminomethyl)-1-cyclohexylpentan-1-one
CID 116596160
2-bromo-1-(oxan-4-yl)ethanone
CID 13197225
1-(oxan-4-yl)pentane-1,4-dione
CID 62387198
2-(dimethylamino)-1-(oxan-4-yl)ethanone
CID 79077529
N-butan-2-yl-6-(oxan-4-yl)-6-oxohexanamide
CID 129295904
3-(aminomethyl)-5-methyl-1-(oxolan-3-yl)hexan-1-one
CID 116576825
3-(diethylamino)-1-(oxan-4-yl)propan-1-one
CID 79077701
3-benzyl-1-cyclopropylpentan-1-one
CID 142258959
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)pentan-1-one?
The IUPAC name of 3-ethyl-1-(oxan-4-yl)pentan-1-one (CID 82919619) is 3-ethyl-1-(oxan-4-yl)pentan-1-one.
What is the SMILES notation for 3-ethyl-1-(oxan-4-yl)pentan-1-one?
The canonical SMILES for 3-ethyl-1-(oxan-4-yl)pentan-1-one is CCC(CC)CC(=O)C1CCOCC1.
What is the InChIKey of 3-ethyl-1-(oxan-4-yl)pentan-1-one?
The InChIKey is WDMBPBMEFCQYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-10(4-2)9-12(13)11-5-7-14-8-6-11/h10-11H,3-9H2,1-2H3.
What are the key properties of 3-ethyl-1-(oxan-4-yl)pentan-1-one?
3-ethyl-1-(oxan-4-yl)pentan-1-one has a molecular weight of 198.31 g/mol, XLogP of 2.81, 5 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)pentan-1-one is sourced from PubChem (CID 82919619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).