3-propan-2-yloxan-2-one

C8H14O2 — CID 13010753

IUPAC3-propan-2-yloxan-2-one
SMILESCC(C)C1CCCOC1=O
InChIInChI=1S/C8H14O2/c1-6(2)7-4-3-5-10-8(7)9/h6-7H,3-5H2,1-2H3
InChIKeyDXKDEVVJZOZJOM-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.60
Rot. Bonds1

About 3-propan-2-yloxan-2-one

3-propan-2-yloxan-2-one (PubChem CID 13010753) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 3-propan-2-yloxan-2-one.

Molecular Properties

Compound Name3-propan-2-yloxan-2-one
PubChem CID13010753
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name3-propan-2-yloxan-2-one
SMILESCC(C)C1CCCOC1=O
InChIInChI=1S/C8H14O2/c1-6(2)7-4-3-5-10-8(7)9/h6-7H,3-5H2,1-2H3
InChIKeyDXKDEVVJZOZJOM-UHFFFAOYSA-N
XLogP1.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

beta-Methyl-delta-valerolactone
CID 79142
Tetrahydro-3-methylpyran-2-one
CID 114426
2H-Pyran-2-one, tetrahydro-5-propyl-
CID 10486952
4-(Propan-2-yl)oxane-2,6-dione
CID 11819267
3,3-Diethyloxan-2-one
CID 66730005
5-Methyl-tetrahydro-pyran-2-one
CID 10701806
3-(Propan-2-yl)oxane-2,6-dione
CID 14294878
3-Propyloxan-2-one
CID 90840
6-Methyl-3-propan-2-yloxan-2-one
CID 575057
(4r)-4-Methyltetrahydro-2h-pyran-2-one
CID 9920376
(S)-4-Methyltetrahydro-2H-pyran-2-one
CID 11789172
2-(Oxan-4-yl)butanoic acid
CID 22634047

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yloxan-2-one?
The IUPAC name of 3-propan-2-yloxan-2-one (CID 13010753) is 3-propan-2-yloxan-2-one.
What is the SMILES notation for 3-propan-2-yloxan-2-one?
The canonical SMILES for 3-propan-2-yloxan-2-one is CC(C)C1CCCOC1=O.
What is the InChIKey of 3-propan-2-yloxan-2-one?
The InChIKey is DXKDEVVJZOZJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-6(2)7-4-3-5-10-8(7)9/h6-7H,3-5H2,1-2H3.
What are the key properties of 3-propan-2-yloxan-2-one?
3-propan-2-yloxan-2-one has a molecular weight of 142.20 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxan-2-one is sourced from PubChem (CID 13010753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).