2-dodecyl-2,6,6-trimethyloxane

C20H40O — CID 134843954

IUPAC2-dodecyl-2,6,6-trimethyloxane
SMILESCCCCCCCCCCCCC1(C)CCCC(C)(C)O1
InChIInChI=1S/C20H40O/c1-5-6-7-8-9-10-11-12-13-14-17-20(4)18-15-16-19(2,3)21-20/h5-18H2,1-4H3
InChIKeyZMYFNIHIXMRXBE-UHFFFAOYSA-N
MW296.54 g/mol
LogP7.04
Rot. Bonds11

About 2-dodecyl-2,6,6-trimethyloxane

2-dodecyl-2,6,6-trimethyloxane (PubChem CID 134843954) has the molecular formula C20H40O and a molecular weight of 296.54 g/mol. Its IUPAC name is 2-dodecyl-2,6,6-trimethyloxane.

Molecular Properties

Compound Name2-dodecyl-2,6,6-trimethyloxane
PubChem CID134843954
Molecular FormulaC20H40O
Molecular Weight296.54 g/mol
Exact Mass296.31
IUPAC Name2-dodecyl-2,6,6-trimethyloxane
SMILESCCCCCCCCCCCCC1(C)CCCC(C)(C)O1
InChIInChI=1S/C20H40O/c1-5-6-7-8-9-10-11-12-13-14-17-20(4)18-15-16-19(2,3)21-20/h5-18H2,1-4H3
InChIKeyZMYFNIHIXMRXBE-UHFFFAOYSA-N
XLogP7.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.54
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Thromboxane
CID 114873
(2R,3S)-2-octyl-3-pentyloxane
CID 22102069
4-Fluoro-1-oxaspiro[5.11]heptadecane
CID 154713512
2,2,6,6-Tetramethyloxane
CID 12593435
CID 20849211
CID 20849211
Dihexylather
CID 87495150
2-Ethyl-2,6,6-trimethyloxane
CID 2750796
1,5-Dimethyl-8-oxabicyclo[3.2.1]octane
CID 85185491
2,2,3,3-Tetra-deuterothromboxane
CID 129674884
Methyl thromboxane
CID 129730595
d4-Thromboxane
CID 129850084
(2R)-2-decyl-2-methyloxane
CID 155934446

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-2,6,6-trimethyloxane?
The IUPAC name of 2-dodecyl-2,6,6-trimethyloxane (CID 134843954) is 2-dodecyl-2,6,6-trimethyloxane.
What is the SMILES notation for 2-dodecyl-2,6,6-trimethyloxane?
The canonical SMILES for 2-dodecyl-2,6,6-trimethyloxane is CCCCCCCCCCCCC1(C)CCCC(C)(C)O1.
What is the InChIKey of 2-dodecyl-2,6,6-trimethyloxane?
The InChIKey is ZMYFNIHIXMRXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O/c1-5-6-7-8-9-10-11-12-13-14-17-20(4)18-15-16-19(2,3)21-20/h5-18H2,1-4H3.
What are the key properties of 2-dodecyl-2,6,6-trimethyloxane?
2-dodecyl-2,6,6-trimethyloxane has a molecular weight of 296.54 g/mol, XLogP of 7.04, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-2,6,6-trimethyloxane is sourced from PubChem (CID 134843954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).