2-methylbutane;(1R,4R,5R,8R)-1,4,8-trimethyl-2,7-dioxabicyclo[3.2.1]octane

C14H28O2 — CID 144561951

IUPAC2-methylbutane;(1R,4R,5R,8R)-1,4,8-trimethyl-2,7-dioxabicyclo[3.2.1]octane
SMILESCCC(C)C.C[C@@H]1[C@@H]2CO[C@@]1(C)OC[C@@H]2C
InChIInChI=1S/C9H16O2.C5H12/c1-6-4-10-9(3)7(2)8(6)5-11-9;1-4-5(2)3/h6-8H,4-5H2,1-3H3;5H,4H2,1-3H3/t6-,7+,8+,9+;/m0./s1
InChIKeyRRWLJLHEJZVLTF-WWTDWBKBSA-N
MW228.38 g/mol
LogP3.70
Rot. Bonds1

About 2-methylbutane;(1R,4R,5R,8R)-1,4,8-trimethyl-2,7-dioxabicyclo[3.2.1]octane

2-methylbutane;(1R,4R,5R,8R)-1,4,8-trimethyl-2,7-dioxabicyclo[3.2.1]octane (PubChem CID 144561951) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 2-methylbutane;(1R,4R,5R,8R)-1,4,8-trimethyl-2,7-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name2-methylbutane;(1R,4R,5R,8R)-1,4,8-trimethyl-2,7-dioxabicyclo[3.2.1]octane
PubChem CID144561951
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name2-methylbutane;(1R,4R,5R,8R)-1,4,8-trimethyl-2,7-dioxabicyclo[3.2.1]octane
SMILESCCC(C)C.C[C@@H]1[C@@H]2CO[C@@]1(C)OC[C@@H]2C
InChIInChI=1S/C9H16O2.C5H12/c1-6-4-10-9(3)7(2)8(6)5-11-9;1-4-5(2)3/h6-8H,4-5H2,1-3H3;5H,4H2,1-3H3/t6-,7+,8+,9+;/m0./s1
InChIKeyRRWLJLHEJZVLTF-WWTDWBKBSA-N
XLogP3.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutane;(1R,4R,5R,8R)-1,4,8-trimethyl-2,7-dioxabicyclo[3.2.1]octane?
The IUPAC name of 2-methylbutane;(1R,4R,5R,8R)-1,4,8-trimethyl-2,7-dioxabicyclo[3.2.1]octane (CID 144561951) is 2-methylbutane;(1R,4R,5R,8R)-1,4,8-trimethyl-2,7-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for 2-methylbutane;(1R,4R,5R,8R)-1,4,8-trimethyl-2,7-dioxabicyclo[3.2.1]octane?
The canonical SMILES for 2-methylbutane;(1R,4R,5R,8R)-1,4,8-trimethyl-2,7-dioxabicyclo[3.2.1]octane is CCC(C)C.C[C@@H]1[C@@H]2CO[C@@]1(C)OC[C@@H]2C.
What is the InChIKey of 2-methylbutane;(1R,4R,5R,8R)-1,4,8-trimethyl-2,7-dioxabicyclo[3.2.1]octane?
The InChIKey is RRWLJLHEJZVLTF-WWTDWBKBSA-N. The full InChI is InChI=1S/C9H16O2.C5H12/c1-6-4-10-9(3)7(2)8(6)5-11-9;1-4-5(2)3/h6-8H,4-5H2,1-3H3;5H,4H2,1-3H3/t6-,7+,8+,9+;/m0./s1.
What are the key properties of 2-methylbutane;(1R,4R,5R,8R)-1,4,8-trimethyl-2,7-dioxabicyclo[3.2.1]octane?
2-methylbutane;(1R,4R,5R,8R)-1,4,8-trimethyl-2,7-dioxabicyclo[3.2.1]octane has a molecular weight of 228.38 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutane;(1R,4R,5R,8R)-1,4,8-trimethyl-2,7-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 144561951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).