3-octan-3-yloxolane-2,4-dione

C12H20O3 — CID 70105394

IUPAC3-octan-3-yloxolane-2,4-dione
SMILESCCCCCC(CC)C1C(=O)COC1=O
InChIInChI=1S/C12H20O3/c1-3-5-6-7-9(4-2)11-10(13)8-15-12(11)14/h9,11H,3-8H2,1-2H3
InChIKeyGNKTYKCMNUONNM-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.34
Rot. Bonds6

About 3-octan-3-yloxolane-2,4-dione

3-octan-3-yloxolane-2,4-dione (PubChem CID 70105394) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-octan-3-yloxolane-2,4-dione.

Molecular Properties

Compound Name3-octan-3-yloxolane-2,4-dione
PubChem CID70105394
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name3-octan-3-yloxolane-2,4-dione
SMILESCCCCCC(CC)C1C(=O)COC1=O
InChIInChI=1S/C12H20O3/c1-3-5-6-7-9(4-2)11-10(13)8-15-12(11)14/h9,11H,3-8H2,1-2H3
InChIKeyGNKTYKCMNUONNM-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.34
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'}

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Related Compounds

Ethyl 2-acetyloctanoate
CID 121790
Heptanoic acid, 2-acetyl-, ethyl ester
CID 91162
2(3H)-Furanone, 3-acetyl-5-butyldihydro-
CID 3084764
Ethyl 2-acetylnonanoate
CID 98975
Ethyl 3-cyclopentyl-3-oxopropanoate
CID 11159709
Ethyl 2-acetyldecanoate
CID 91163
Methyl 2-cyclopentyl-3-oxobutanoate
CID 82937018
methyl (2S)-2-butyl-4,5-dioxooxolane-3-carboxylate
CID 44390886
methyl (2S)-2-octyl-4,5-dioxooxolane-3-carboxylate
CID 44390903
methyl (2S)-2-decyl-4,5-dioxooxolane-3-carboxylate
CID 44390946
4-(3-Oxobutyl)-3-propyl-tetrahydrofuran-2-one
CID 86573717
4-Hydroxy-11-oxo-10-methyldodecan-4-olide
CID 171120410

Frequently Asked Questions

What is the IUPAC name of 3-octan-3-yloxolane-2,4-dione?
The IUPAC name of 3-octan-3-yloxolane-2,4-dione (CID 70105394) is 3-octan-3-yloxolane-2,4-dione.
What is the SMILES notation for 3-octan-3-yloxolane-2,4-dione?
The canonical SMILES for 3-octan-3-yloxolane-2,4-dione is CCCCCC(CC)C1C(=O)COC1=O.
What is the InChIKey of 3-octan-3-yloxolane-2,4-dione?
The InChIKey is GNKTYKCMNUONNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-5-6-7-9(4-2)11-10(13)8-15-12(11)14/h9,11H,3-8H2,1-2H3.
What are the key properties of 3-octan-3-yloxolane-2,4-dione?
3-octan-3-yloxolane-2,4-dione has a molecular weight of 212.29 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octan-3-yloxolane-2,4-dione is sourced from PubChem (CID 70105394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).