ethane;3-propyloxolane-2,5-dione

C9H16O3 — CID 143734634

IUPACethane;3-propyloxolane-2,5-dione
SMILESCC.CCCC1CC(=O)OC1=O
InChIInChI=1S/C7H10O3.C2H6/c1-2-3-5-4-6(8)10-7(5)9;1-2/h5H,2-4H2,1H3;1-2H3
InChIKeyQRGODCWQSBLQIE-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.90
Rot. Bonds2

About ethane;3-propyloxolane-2,5-dione

ethane;3-propyloxolane-2,5-dione (PubChem CID 143734634) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is ethane;3-propyloxolane-2,5-dione.

Molecular Properties

Compound Nameethane;3-propyloxolane-2,5-dione
PubChem CID143734634
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameethane;3-propyloxolane-2,5-dione
SMILESCC.CCCC1CC(=O)OC1=O
InChIInChI=1S/C7H10O3.C2H6/c1-2-3-5-4-6(8)10-7(5)9;1-2/h5H,2-4H2,1H3;1-2H3
InChIKeyQRGODCWQSBLQIE-UHFFFAOYSA-N
XLogP1.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-hexyloxolane-2,5-dione
CID 3084893
3-dotriacontyloxolane-2,5-dione
CID 14694279
3-tetratetracontyloxolane-2,5-dione
CID 14694291
3-[7-(2,5-dioxooxolan-3-yl)heptyl]oxolane-2,5-dione
CID 59893092
3-(3-ethylhexyl)oxolane-2,5-dione
CID 151871204
1,4-dioxane;3-octyloxolane-2,5-dione
CID 162186164
3-(2-methoxyethyl)oxolane-2,5-dione
CID 13255588
3-[2-(methylamino)ethyl]oxolane-2,5-dione
CID 54031250
3-[[(3S)-2,5-dioxooxolan-3-yl]methyl]oxolane-2,5-dione
CID 148818763
3-hexadec-4-enyloxolane-2,5-dione
CID 90097547
3-[(E)-henicos-10-enyl]oxolane-2,5-dione
CID 101277064
3-[(E)-docos-5-enyl]oxolane-2,5-dione
CID 101277078

Frequently Asked Questions

What is the IUPAC name of ethane;3-propyloxolane-2,5-dione?
The IUPAC name of ethane;3-propyloxolane-2,5-dione (CID 143734634) is ethane;3-propyloxolane-2,5-dione.
What is the SMILES notation for ethane;3-propyloxolane-2,5-dione?
The canonical SMILES for ethane;3-propyloxolane-2,5-dione is CC.CCCC1CC(=O)OC1=O.
What is the InChIKey of ethane;3-propyloxolane-2,5-dione?
The InChIKey is QRGODCWQSBLQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3.C2H6/c1-2-3-5-4-6(8)10-7(5)9;1-2/h5H,2-4H2,1H3;1-2H3.
What are the key properties of ethane;3-propyloxolane-2,5-dione?
ethane;3-propyloxolane-2,5-dione has a molecular weight of 172.22 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-propyloxolane-2,5-dione is sourced from PubChem (CID 143734634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).