2,5-dioctyl-1,4-dioxaspiro[2.2]pentane

C19H36O2 — CID 22957637

IUPAC2,5-dioctyl-1,4-dioxaspiro[2.2]pentane
SMILESCCCCCCCCC1OC12OC2CCCCCCCC
InChIInChI=1S/C19H36O2/c1-3-5-7-9-11-13-15-17-19(20-17)18(21-19)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyLJVLCWIABGCKDR-UHFFFAOYSA-N
MW296.49 g/mol
LogP5.98
Rot. Bonds14

About 2,5-dioctyl-1,4-dioxaspiro[2.2]pentane

2,5-dioctyl-1,4-dioxaspiro[2.2]pentane (PubChem CID 22957637) has the molecular formula C19H36O2 and a molecular weight of 296.49 g/mol. Its IUPAC name is 2,5-dioctyl-1,4-dioxaspiro[2.2]pentane.

Molecular Properties

Compound Name2,5-dioctyl-1,4-dioxaspiro[2.2]pentane
PubChem CID22957637
Molecular FormulaC19H36O2
Molecular Weight296.49 g/mol
Exact Mass296.27
IUPAC Name2,5-dioctyl-1,4-dioxaspiro[2.2]pentane
SMILESCCCCCCCCC1OC12OC2CCCCCCCC
InChIInChI=1S/C19H36O2/c1-3-5-7-9-11-13-15-17-19(20-17)18(21-19)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyLJVLCWIABGCKDR-UHFFFAOYSA-N
XLogP5.98
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.49
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-hexadecyloxirane-2,2-diol
CID 18949694
3-heptyl-2-methyloxiran-2-amine
CID 74220849
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
(3-hexyl-2-methyloxiran-2-yl)methanol
CID 86024137
[(2S,3S)-2-chloro-3-hexyloxiran-2-yl]-trimethylsilane
CID 11128263
3-octyloxirane-2,2-dicarbonitrile
CID 11241199
2-pentyl-1,4-dioxaspiro[2.2]pentane
CID 56981326
4-heptyl-2,2-dimethyl-5-propyl-1,3-dioxolane
CID 91277761
(4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane
CID 15882396
2-hydroxy-3-nonyloxirane-2-carboxylic acid
CID 141294502
2-butyl-3-pentadecyloxirane-2-carboxylic acid
CID 22078452
(4R,5S)-4-(chloromethyl)-5-dodecyl-2,2-dimethyl-1,3-dioxolane
CID 11782144

Frequently Asked Questions

What is the IUPAC name of 2,5-dioctyl-1,4-dioxaspiro[2.2]pentane?
The IUPAC name of 2,5-dioctyl-1,4-dioxaspiro[2.2]pentane (CID 22957637) is 2,5-dioctyl-1,4-dioxaspiro[2.2]pentane.
What is the SMILES notation for 2,5-dioctyl-1,4-dioxaspiro[2.2]pentane?
The canonical SMILES for 2,5-dioctyl-1,4-dioxaspiro[2.2]pentane is CCCCCCCCC1OC12OC2CCCCCCCC.
What is the InChIKey of 2,5-dioctyl-1,4-dioxaspiro[2.2]pentane?
The InChIKey is LJVLCWIABGCKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2/c1-3-5-7-9-11-13-15-17-19(20-17)18(21-19)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3.
What are the key properties of 2,5-dioctyl-1,4-dioxaspiro[2.2]pentane?
2,5-dioctyl-1,4-dioxaspiro[2.2]pentane has a molecular weight of 296.49 g/mol, XLogP of 5.98, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dioctyl-1,4-dioxaspiro[2.2]pentane is sourced from PubChem (CID 22957637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).