2-tert-butyl-3-methyloxepane

C11H22O — CID 121477234

IUPAC2-tert-butyl-3-methyloxepane
SMILESCC1CCCCOC1C(C)(C)C
InChIInChI=1S/C11H22O/c1-9-7-5-6-8-12-10(9)11(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyIRRDADWPFJAKNQ-UHFFFAOYSA-N
MW170.30 g/mol
LogP3.24
Rot. Bonds

About 2-tert-butyl-3-methyloxepane

2-tert-butyl-3-methyloxepane (PubChem CID 121477234) has the molecular formula C11H22O and a molecular weight of 170.30 g/mol. Its IUPAC name is 2-tert-butyl-3-methyloxepane.

Molecular Properties

Compound Name2-tert-butyl-3-methyloxepane
PubChem CID121477234
Molecular FormulaC11H22O
Molecular Weight170.30 g/mol
Exact Mass170.17
IUPAC Name2-tert-butyl-3-methyloxepane
SMILESCC1CCCCOC1C(C)(C)C
InChIInChI=1S/C11H22O/c1-9-7-5-6-8-12-10(9)11(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyIRRDADWPFJAKNQ-UHFFFAOYSA-N
XLogP3.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2-tert-butyloxane
CID 118633229
(2-tert-butyloxan-3-yl)methanol
CID 79373679
2-[(1S,2S)-2-methylcyclohexyl]oxyoxane
CID 10104198
2,3-ditert-butyloxolane
CID 58782145
3-methyl-2-sulfanyloxyoxepane
CID 146614559
2-methyl-2-(3-methyloxolan-2-yl)propan-1-ol
CID 90772161
(2S,3R)-2,3-dimethyloxane
CID 121479351
2-methyloxane;hydrochloride
CID 141105834
2-[2-(oxan-2-yloxy)propan-2-yloxy]oxane
CID 18680583
2-methyl-N-(oxan-2-ylmethyl)cyclopentan-1-amine
CID 63278391
2-methoxy-2-methylpropane;2-methyloxolane
CID 67153137
(3R)-2,3,4-trimethyloxepane
CID 144648748

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-methyloxepane?
The IUPAC name of 2-tert-butyl-3-methyloxepane (CID 121477234) is 2-tert-butyl-3-methyloxepane.
What is the SMILES notation for 2-tert-butyl-3-methyloxepane?
The canonical SMILES for 2-tert-butyl-3-methyloxepane is CC1CCCCOC1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-methyloxepane?
The InChIKey is IRRDADWPFJAKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O/c1-9-7-5-6-8-12-10(9)11(2,3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of 2-tert-butyl-3-methyloxepane?
2-tert-butyl-3-methyloxepane has a molecular weight of 170.30 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-methyloxepane is sourced from PubChem (CID 121477234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).