1,4-dioxane;3-octyloxolane-2,5-dione

C16H28O5 — CID 162186164

IUPAC1,4-dioxane;3-octyloxolane-2,5-dione
SMILESC1COCCO1.CCCCCCCCC1CC(=O)OC1=O
InChIInChI=1S/C12H20O3.C4H8O2/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14;1-2-6-4-3-5-1/h10H,2-9H2,1H3;1-4H2
InChIKeyZPRICCXQUMOBDL-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.86
Rot. Bonds7

About 1,4-dioxane;3-octyloxolane-2,5-dione

1,4-dioxane;3-octyloxolane-2,5-dione (PubChem CID 162186164) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is 1,4-dioxane;3-octyloxolane-2,5-dione.

Molecular Properties

Compound Name1,4-dioxane;3-octyloxolane-2,5-dione
PubChem CID162186164
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Name1,4-dioxane;3-octyloxolane-2,5-dione
SMILESC1COCCO1.CCCCCCCCC1CC(=O)OC1=O
InChIInChI=1S/C12H20O3.C4H8O2/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14;1-2-6-4-3-5-1/h10H,2-9H2,1H3;1-4H2
InChIKeyZPRICCXQUMOBDL-UHFFFAOYSA-N
XLogP2.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(E)-henicos-10-enyl]oxolane-2,5-dione
CID 101277064
3-[(E)-docos-5-enyl]oxolane-2,5-dione
CID 101277078
3-[7-(2,5-dioxooxolan-3-yl)heptyl]oxolane-2,5-dione
CID 59893092
3-(10-methylpentadecyl)oxolane-2,5-dione
CID 90097545
3-(6-butyldodecyl)oxolane-2,5-dione
CID 151288134
3-(10-ethylhexadecyl)oxolane-2,5-dione
CID 90097463
3-(8-ethylhexadecyl)oxolane-2,5-dione
CID 90097456
3-(7-ethylhexadecyl)oxolane-2,5-dione
CID 90097483
3-hexadec-4-enyloxolane-2,5-dione
CID 90097547

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxane;3-octyloxolane-2,5-dione?
The IUPAC name of 1,4-dioxane;3-octyloxolane-2,5-dione (CID 162186164) is 1,4-dioxane;3-octyloxolane-2,5-dione.
What is the SMILES notation for 1,4-dioxane;3-octyloxolane-2,5-dione?
The canonical SMILES for 1,4-dioxane;3-octyloxolane-2,5-dione is C1COCCO1.CCCCCCCCC1CC(=O)OC1=O.
What is the InChIKey of 1,4-dioxane;3-octyloxolane-2,5-dione?
The InChIKey is ZPRICCXQUMOBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3.C4H8O2/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14;1-2-6-4-3-5-1/h10H,2-9H2,1H3;1-4H2.
What are the key properties of 1,4-dioxane;3-octyloxolane-2,5-dione?
1,4-dioxane;3-octyloxolane-2,5-dione has a molecular weight of 300.40 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane;3-octyloxolane-2,5-dione is sourced from PubChem (CID 162186164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).