4-(3,3,4,4-tetramethylpentan-2-yl)oxane

C14H28O — CID 178120185

IUPAC4-(3,3,4,4-tetramethylpentan-2-yl)oxane
SMILESCC(C1CCOCC1)C(C)(C)C(C)(C)C
InChIInChI=1S/C14H28O/c1-11(12-7-9-15-10-8-12)14(5,6)13(2,3)4/h11-12H,7-10H2,1-6H3
InChIKeyBRTJBPGYFWDNJK-UHFFFAOYSA-N
MW212.38 g/mol
LogP4.12
Rot. Bonds2

About 4-(3,3,4,4-tetramethylpentan-2-yl)oxane

4-(3,3,4,4-tetramethylpentan-2-yl)oxane (PubChem CID 178120185) has the molecular formula C14H28O and a molecular weight of 212.38 g/mol. Its IUPAC name is 4-(3,3,4,4-tetramethylpentan-2-yl)oxane.

Molecular Properties

Compound Name4-(3,3,4,4-tetramethylpentan-2-yl)oxane
PubChem CID178120185
Molecular FormulaC14H28O
Molecular Weight212.38 g/mol
Exact Mass212.21
IUPAC Name4-(3,3,4,4-tetramethylpentan-2-yl)oxane
SMILESCC(C1CCOCC1)C(C)(C)C(C)(C)C
InChIInChI=1S/C14H28O/c1-11(12-7-9-15-10-8-12)14(5,6)13(2,3)4/h11-12H,7-10H2,1-6H3
InChIKeyBRTJBPGYFWDNJK-UHFFFAOYSA-N
XLogP4.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 45274957
2H-Pyran, 3-heptyltetrahydro-
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CID 18974564
1-Tert-butyl-4-(methoxymethyl)cyclohexane
CID 134855077
2H-Pyran, 3-cyclohexyltetrahydro-
CID 12298433
(2S,5R)-2-tert-butyl-5-methyloxane
CID 90348358
(2R,4S)-2-tert-butyl-4-methyloxane
CID 132040256
(3S)-3,4-ditert-butyl-5-(1-fluoroethyl)oxane
CID 89936024
(5S)-4,5-ditert-butyl-2-(fluoromethyl)oxane
CID 89936028
(3S)-3,4-ditert-butyl-5-(fluoromethyl)oxane
CID 89936032
(4S)-3,4-ditert-butyl-2-(1-fluoroethyl)oxane
CID 89936033
(3R)-2,3-ditert-butyl-5-(difluoromethyl)oxane
CID 89936041

Frequently Asked Questions

What is the IUPAC name of 4-(3,3,4,4-tetramethylpentan-2-yl)oxane?
The IUPAC name of 4-(3,3,4,4-tetramethylpentan-2-yl)oxane (CID 178120185) is 4-(3,3,4,4-tetramethylpentan-2-yl)oxane.
What is the SMILES notation for 4-(3,3,4,4-tetramethylpentan-2-yl)oxane?
The canonical SMILES for 4-(3,3,4,4-tetramethylpentan-2-yl)oxane is CC(C1CCOCC1)C(C)(C)C(C)(C)C.
What is the InChIKey of 4-(3,3,4,4-tetramethylpentan-2-yl)oxane?
The InChIKey is BRTJBPGYFWDNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O/c1-11(12-7-9-15-10-8-12)14(5,6)13(2,3)4/h11-12H,7-10H2,1-6H3.
What are the key properties of 4-(3,3,4,4-tetramethylpentan-2-yl)oxane?
4-(3,3,4,4-tetramethylpentan-2-yl)oxane has a molecular weight of 212.38 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,4,4-tetramethylpentan-2-yl)oxane is sourced from PubChem (CID 178120185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).