ethane;3-propan-2-yloxolane-2,4-dione

C9H16O3 — CID 169243997

IUPACethane;3-propan-2-yloxolane-2,4-dione
SMILESCC.CC(C)C1C(=O)COC1=O
InChIInChI=1S/C7H10O3.C2H6/c1-4(2)6-5(8)3-10-7(6)9;1-2/h4,6H,3H2,1-2H3;1-2H3
InChIKeyILHFYXVHWACGMW-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.41
Rot. Bonds1

About ethane;3-propan-2-yloxolane-2,4-dione

ethane;3-propan-2-yloxolane-2,4-dione (PubChem CID 169243997) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is ethane;3-propan-2-yloxolane-2,4-dione.

Molecular Properties

Compound Nameethane;3-propan-2-yloxolane-2,4-dione
PubChem CID169243997
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameethane;3-propan-2-yloxolane-2,4-dione
SMILESCC.CC(C)C1C(=O)COC1=O
InChIInChI=1S/C7H10O3.C2H6/c1-4(2)6-5(8)3-10-7(6)9;1-2/h4,6H,3H2,1-2H3;1-2H3
InChIKeyILHFYXVHWACGMW-UHFFFAOYSA-N
XLogP1.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethane;3-propan-2-yloxolane-2,4-dione 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

3-hydroxyoxolane-2,4-dione
CID 10154033
3-aminooxolane-2,4-dione
CID 69284948
2-propan-2-ylcycloheptadecane-1,3-dione
CID 173164440
2-(2,4-dioxooxolan-3-yl)-3-phenylpropanoic acid
CID 70937429
(4R)-4-[(1S)-1-hydroxyethyl]-1,4,5,6-tetrahydropyrano[3,4-c]pyran-3,8-dione
CID 162953277
ethane;4-propan-2-yl-1,3-oxazolidin-2-one
CID 143133628
(4R)-4-propan-2-yl-1,4-dihydropyrrolo[2,1-c][1,4]oxazin-3-one
CID 142750638
(4S)-4-propan-2-yl-1,4-dihydropyrrolo[2,1-c][1,4]oxazin-3-one
CID 142750629
methyl 2,4-dioxooxolane-3-carboxylate
CID 50924417
3-(2-oxopropyl)oxolane-2,4-dione
CID 54005196
3a,4,4a,8a,9,9a-hexahydrofuro[3,4-g]isochromene-1,3,5,8-tetrone
CID 146954781
(4E)-4-ethylidene-3-(1-hydroxypropyl)oxolan-2-one
CID 89184931

Frequently Asked Questions

What is the IUPAC name of ethane;3-propan-2-yloxolane-2,4-dione?
The IUPAC name of ethane;3-propan-2-yloxolane-2,4-dione (CID 169243997) is ethane;3-propan-2-yloxolane-2,4-dione.
What is the SMILES notation for ethane;3-propan-2-yloxolane-2,4-dione?
The canonical SMILES for ethane;3-propan-2-yloxolane-2,4-dione is CC.CC(C)C1C(=O)COC1=O.
What is the InChIKey of ethane;3-propan-2-yloxolane-2,4-dione?
The InChIKey is ILHFYXVHWACGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3.C2H6/c1-4(2)6-5(8)3-10-7(6)9;1-2/h4,6H,3H2,1-2H3;1-2H3.
What are the key properties of ethane;3-propan-2-yloxolane-2,4-dione?
ethane;3-propan-2-yloxolane-2,4-dione has a molecular weight of 172.22 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-propan-2-yloxolane-2,4-dione is sourced from PubChem (CID 169243997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).