3-nonyloxetane-2,4-dione

C12H20O3 — CID 87532887

IUPAC3-nonyloxetane-2,4-dione
SMILESCCCCCCCCCC1C(=O)OC1=O
InChIInChI=1S/C12H20O3/c1-2-3-4-5-6-7-8-9-10-11(13)15-12(10)14/h10H,2-9H2,1H3
InChIKeyDKVMHBUYANQXAC-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.83
Rot. Bonds8

About 3-nonyloxetane-2,4-dione

3-nonyloxetane-2,4-dione (PubChem CID 87532887) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-nonyloxetane-2,4-dione.

Molecular Properties

Compound Name3-nonyloxetane-2,4-dione
PubChem CID87532887
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name3-nonyloxetane-2,4-dione
SMILESCCCCCCCCCC1C(=O)OC1=O
InChIInChI=1S/C12H20O3/c1-2-3-4-5-6-7-8-9-10-11(13)15-12(10)14/h10H,2-9H2,1H3
InChIKeyDKVMHBUYANQXAC-UHFFFAOYSA-N
XLogP2.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hexyl-4-methylideneoxolane-2,5-dione
CID 156581153
3-hexadecyl-4-undecylideneoxetan-2-one
CID 71342260
(4Z)-4-heptadecylidene-3-tetradecyloxetan-2-one
CID 22833450
4-nonadec-10-enylidene-3-octadec-9-enyloxetan-2-one
CID 71414909
4-[(Z)-heptadec-8-enylidene]-3-[(Z)-hexadec-7-enyl]oxetan-2-one
CID 6436618
4-heptyl-1,3-oxazolidine-2,5-dione
CID 102249134
3,6-diheptyl-1,4-dioxane-2,5-dione
CID 14460388
2-(3,5-dioxo-4-pentyloxolan-2-ylidene)acetic acid
CID 75037337
(4E)-3-[(E)-docos-17-enyl]-4-[(E)-tricos-18-enylidene]oxetan-2-one
CID 177414452
3-dotriacontyloxolane-2,5-dione
CID 14694279
3-tetratetracontyloxolane-2,5-dione
CID 14694291
(3R)-3-hexyloxolane-2,5-dione
CID 3084893

Frequently Asked Questions

What is the IUPAC name of 3-nonyloxetane-2,4-dione?
The IUPAC name of 3-nonyloxetane-2,4-dione (CID 87532887) is 3-nonyloxetane-2,4-dione.
What is the SMILES notation for 3-nonyloxetane-2,4-dione?
The canonical SMILES for 3-nonyloxetane-2,4-dione is CCCCCCCCCC1C(=O)OC1=O.
What is the InChIKey of 3-nonyloxetane-2,4-dione?
The InChIKey is DKVMHBUYANQXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-2-3-4-5-6-7-8-9-10-11(13)15-12(10)14/h10H,2-9H2,1H3.
What are the key properties of 3-nonyloxetane-2,4-dione?
3-nonyloxetane-2,4-dione has a molecular weight of 212.29 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nonyloxetane-2,4-dione is sourced from PubChem (CID 87532887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).