2,2-dimethyl-4,5-dioctyl-1,3-dioxolane

C21H42O2 — CID 18920475

IUPAC2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
SMILESCCCCCCCCC1OC(C)(C)OC1CCCCCCCC
InChIInChI=1S/C21H42O2/c1-5-7-9-11-13-15-17-19-20(23-21(3,4)22-19)18-16-14-12-10-8-6-2/h19-20H,5-18H2,1-4H3
InChIKeyOEDJFLXZEXEQAN-UHFFFAOYSA-N
MW326.57 g/mol
LogP7.01
Rot. Bonds14

About 2,2-dimethyl-4,5-dioctyl-1,3-dioxolane

2,2-dimethyl-4,5-dioctyl-1,3-dioxolane (PubChem CID 18920475) has the molecular formula C21H42O2 and a molecular weight of 326.57 g/mol. Its IUPAC name is 2,2-dimethyl-4,5-dioctyl-1,3-dioxolane.

Molecular Properties

Compound Name2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
PubChem CID18920475
Molecular FormulaC21H42O2
Molecular Weight326.57 g/mol
Exact Mass326.32
IUPAC Name2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
SMILESCCCCCCCCC1OC(C)(C)OC1CCCCCCCC
InChIInChI=1S/C21H42O2/c1-5-7-9-11-13-15-17-19-20(23-21(3,4)22-19)18-16-14-12-10-8-6-2/h19-20H,5-18H2,1-4H3
InChIKeyOEDJFLXZEXEQAN-UHFFFAOYSA-N
XLogP7.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-heptyl-2,2-dimethyl-5-propyl-1,3-dioxolane
CID 91277761
(4R,5S)-4-(chloromethyl)-5-dodecyl-2,2-dimethyl-1,3-dioxolane
CID 11782144
(4S,5S)-4-ethenyl-5-hexyl-2,2-dimethyl-1,3-dioxolane
CID 11020214
(4R,5R)-4-decyl-5-ethynyl-2,2-dimethyl-1,3-dioxolane
CID 10967466
(4R,5S)-4-[5-(1,3-dithian-2-yl)pentyl]-2,2-dimethyl-5-octyl-1,3-dioxolane
CID 11761237
1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-2-ol
CID 70643078
(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolane-4-carbaldehyde
CID 14238905
2-[9-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)nonyl]-4,4-dimethyl-1,3-dioxetane-2-carboxylic acid
CID 67840140
(4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane
CID 15882396
(4S,5S)-4-azido-2,2-dimethyl-5-tetradecyl-1,3-dioxolane
CID 50899967
[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 10001749
3-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl-triphenylphosphanium
CID 10604506

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4,5-dioctyl-1,3-dioxolane?
The IUPAC name of 2,2-dimethyl-4,5-dioctyl-1,3-dioxolane (CID 18920475) is 2,2-dimethyl-4,5-dioctyl-1,3-dioxolane.
What is the SMILES notation for 2,2-dimethyl-4,5-dioctyl-1,3-dioxolane?
The canonical SMILES for 2,2-dimethyl-4,5-dioctyl-1,3-dioxolane is CCCCCCCCC1OC(C)(C)OC1CCCCCCCC.
What is the InChIKey of 2,2-dimethyl-4,5-dioctyl-1,3-dioxolane?
The InChIKey is OEDJFLXZEXEQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-5-7-9-11-13-15-17-19-20(23-21(3,4)22-19)18-16-14-12-10-8-6-2/h19-20H,5-18H2,1-4H3.
What are the key properties of 2,2-dimethyl-4,5-dioctyl-1,3-dioxolane?
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane has a molecular weight of 326.57 g/mol, XLogP of 7.01, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4,5-dioctyl-1,3-dioxolane is sourced from PubChem (CID 18920475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).