3-(2,3,3-trimethylbutyl)oxane

C12H24O — CID 57321621

IUPAC3-(2,3,3-trimethylbutyl)oxane
SMILESCC(CC1CCCOC1)C(C)(C)C
InChIInChI=1S/C12H24O/c1-10(12(2,3)4)8-11-6-5-7-13-9-11/h10-11H,5-9H2,1-4H3
InChIKeySKFUZTAULFARFT-UHFFFAOYSA-N
MW184.32 g/mol
LogP3.49
Rot. Bonds2

About 3-(2,3,3-trimethylbutyl)oxane

3-(2,3,3-trimethylbutyl)oxane (PubChem CID 57321621) has the molecular formula C12H24O and a molecular weight of 184.32 g/mol. Its IUPAC name is 3-(2,3,3-trimethylbutyl)oxane.

Molecular Properties

Compound Name3-(2,3,3-trimethylbutyl)oxane
PubChem CID57321621
Molecular FormulaC12H24O
Molecular Weight184.32 g/mol
Exact Mass184.18
IUPAC Name3-(2,3,3-trimethylbutyl)oxane
SMILESCC(CC1CCCOC1)C(C)(C)C
InChIInChI=1S/C12H24O/c1-10(12(2,3)4)8-11-6-5-7-13-9-11/h10-11H,5-9H2,1-4H3
InChIKeySKFUZTAULFARFT-UHFFFAOYSA-N
XLogP3.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.32
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2H-Pyran, tetrahydro-4-methyl-2-(2-methylpropyl)-
CID 114530
5-isopropyl-2,6-diethyl-2-methyltetrahydro-2H-pyran
CID 45274957
2H-Pyran, 3-heptyltetrahydro-
CID 68443944
1-Ethoxy-4-(2-methylbutan-2-yl)cyclohexane
CID 18974564
1-Methoxy-4-tert-pentylcyclohexane
CID 3420996
1-Tert-butyl-4-(methoxymethyl)cyclohexane
CID 134855077
(2S,4S)-4-Methyl-2-(2-methylpropyl)oxane
CID 12684605
2H-Pyran, 3-cyclohexyltetrahydro-
CID 12298433
(2S,5R)-2-tert-butyl-5-methyloxane
CID 90348358
2-Methyl-3-amyltetrahydropyran
CID 129789661
(2R,4S)-2-tert-butyl-4-methyloxane
CID 132040256
(3S)-3,4-ditert-butyl-5-(1-fluoroethyl)oxane
CID 89936024

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3-trimethylbutyl)oxane?
The IUPAC name of 3-(2,3,3-trimethylbutyl)oxane (CID 57321621) is 3-(2,3,3-trimethylbutyl)oxane.
What is the SMILES notation for 3-(2,3,3-trimethylbutyl)oxane?
The canonical SMILES for 3-(2,3,3-trimethylbutyl)oxane is CC(CC1CCCOC1)C(C)(C)C.
What is the InChIKey of 3-(2,3,3-trimethylbutyl)oxane?
The InChIKey is SKFUZTAULFARFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O/c1-10(12(2,3)4)8-11-6-5-7-13-9-11/h10-11H,5-9H2,1-4H3.
What are the key properties of 3-(2,3,3-trimethylbutyl)oxane?
3-(2,3,3-trimethylbutyl)oxane has a molecular weight of 184.32 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3-trimethylbutyl)oxane is sourced from PubChem (CID 57321621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).