3-(oxan-3-yl)pentan-2-one

C10H18O2 — CID 107135367

IUPAC3-(oxan-3-yl)pentan-2-one
SMILESCCC(C(C)=O)C1CCCOC1
InChIInChI=1S/C10H18O2/c1-3-10(8(2)11)9-5-4-6-12-7-9/h9-10H,3-7H2,1-2H3
InChIKeyZPKDDMRIPSZLJQ-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.03
Rot. Bonds3

About 3-(oxan-3-yl)pentan-2-one

3-(oxan-3-yl)pentan-2-one (PubChem CID 107135367) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3-(oxan-3-yl)pentan-2-one.

Molecular Properties

Compound Name3-(oxan-3-yl)pentan-2-one
PubChem CID107135367
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name3-(oxan-3-yl)pentan-2-one
SMILESCCC(C(C)=O)C1CCCOC1
InChIInChI=1S/C10H18O2/c1-3-10(8(2)11)9-5-4-6-12-7-9/h9-10H,3-7H2,1-2H3
InChIKeyZPKDDMRIPSZLJQ-UHFFFAOYSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(oxan-3-yl)pentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(oxan-3-yl)butanoic acid
CID 82411862
3-pentan-3-yloxane
CID 15620798
2-[hydroxy(oxan-3-yl)methyl]butanoic acid
CID 63740789
2-(oxan-3-yl)pentan-3-one
CID 107135382
(1R)-1-[(3S)-oxan-3-yl]propan-1-amine
CID 96636720
CID 59269410
CID 59269410
3-(oxan-3-yl)pentan-2-ol
CID 107137335
2-amino-1-(oxan-3-yl)butan-1-ol
CID 63737699
ethyl (2R)-2-amino-2-[(3S)-oxan-3-yl]acetate
CID 96668917
ethyl (2S)-2-amino-2-[(3R)-oxan-3-yl]acetate
CID 96668920
ethyl (3S)-3-hydroxy-3-[(3S)-oxan-3-yl]propanoate
CID 124508739
ethyl 2-(methylamino)-2-(oxan-3-yl)acetate
CID 63740066

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-3-yl)pentan-2-one?
The IUPAC name of 3-(oxan-3-yl)pentan-2-one (CID 107135367) is 3-(oxan-3-yl)pentan-2-one.
What is the SMILES notation for 3-(oxan-3-yl)pentan-2-one?
The canonical SMILES for 3-(oxan-3-yl)pentan-2-one is CCC(C(C)=O)C1CCCOC1.
What is the InChIKey of 3-(oxan-3-yl)pentan-2-one?
The InChIKey is ZPKDDMRIPSZLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-3-10(8(2)11)9-5-4-6-12-7-9/h9-10H,3-7H2,1-2H3.
What are the key properties of 3-(oxan-3-yl)pentan-2-one?
3-(oxan-3-yl)pentan-2-one has a molecular weight of 170.25 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-3-yl)pentan-2-one is sourced from PubChem (CID 107135367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).