3,3-bis(butan-2-yloxymethyl)-2,5-dimethylhexane

C18H38O2 — CID 22372613

IUPAC3,3-bis(butan-2-yloxymethyl)-2,5-dimethylhexane
SMILESCCC(C)OCC(COC(C)CC)(CC(C)C)C(C)C
InChIInChI=1S/C18H38O2/c1-9-16(7)19-12-18(15(5)6,11-14(3)4)13-20-17(8)10-2/h14-17H,9-13H2,1-8H3
InChIKeyZDFKBQOXYOREIE-UHFFFAOYSA-N
MW286.50 g/mol
LogP5.31
Rot. Bonds11

About 3,3-bis(butan-2-yloxymethyl)-2,5-dimethylhexane

3,3-bis(butan-2-yloxymethyl)-2,5-dimethylhexane (PubChem CID 22372613) has the molecular formula C18H38O2 and a molecular weight of 286.50 g/mol. Its IUPAC name is 3,3-bis(butan-2-yloxymethyl)-2,5-dimethylhexane.

Molecular Properties

Compound Name3,3-bis(butan-2-yloxymethyl)-2,5-dimethylhexane
PubChem CID22372613
Molecular FormulaC18H38O2
Molecular Weight286.50 g/mol
Exact Mass286.29
IUPAC Name3,3-bis(butan-2-yloxymethyl)-2,5-dimethylhexane
SMILESCCC(C)OCC(COC(C)CC)(CC(C)C)C(C)C
InChIInChI=1S/C18H38O2/c1-9-16(7)19-12-18(15(5)6,11-14(3)4)13-20-17(8)10-2/h14-17H,9-13H2,1-8H3
InChIKeyZDFKBQOXYOREIE-UHFFFAOYSA-N
XLogP5.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.50
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(butan-2-yloxymethyl)-2,5-dimethylhexane?
The IUPAC name of 3,3-bis(butan-2-yloxymethyl)-2,5-dimethylhexane (CID 22372613) is 3,3-bis(butan-2-yloxymethyl)-2,5-dimethylhexane.
What is the SMILES notation for 3,3-bis(butan-2-yloxymethyl)-2,5-dimethylhexane?
The canonical SMILES for 3,3-bis(butan-2-yloxymethyl)-2,5-dimethylhexane is CCC(C)OCC(COC(C)CC)(CC(C)C)C(C)C.
What is the InChIKey of 3,3-bis(butan-2-yloxymethyl)-2,5-dimethylhexane?
The InChIKey is ZDFKBQOXYOREIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O2/c1-9-16(7)19-12-18(15(5)6,11-14(3)4)13-20-17(8)10-2/h14-17H,9-13H2,1-8H3.
What are the key properties of 3,3-bis(butan-2-yloxymethyl)-2,5-dimethylhexane?
3,3-bis(butan-2-yloxymethyl)-2,5-dimethylhexane has a molecular weight of 286.50 g/mol, XLogP of 5.31, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(butan-2-yloxymethyl)-2,5-dimethylhexane is sourced from PubChem (CID 22372613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).