5-(butan-2-yloxymethyl)-6-[2-ethyl-2,4-dimethyl-4-(trifluoromethyl)hexoxy]-3,5-dimethylhexan-3-ol

C24H47F3O3 — CID 123447243

IUPAC5-(butan-2-yloxymethyl)-6-[2-ethyl-2,4-dimethyl-4-(trifluoromethyl)hexoxy]-3,5-dimethylhexan-3-ol
SMILESCCC(C)OCC(C)(COCC(C)(CC)CC(C)(CC)C(F)(F)F)CC(C)(O)CC
InChIInChI=1S/C24H47F3O3/c1-10-19(5)30-18-21(7,15-23(9,28)13-4)17-29-16-20(6,11-2)14-22(8,12-3)24(25,26)27/h19,28H,10-18H2,1-9H3
InChIKeyMENSWWANFYRWLU-UHFFFAOYSA-N
MW440.63 g/mol
LogP7.16
Rot. Bonds15

About 5-(butan-2-yloxymethyl)-6-[2-ethyl-2,4-dimethyl-4-(trifluoromethyl)hexoxy]-3,5-dimethylhexan-3-ol

5-(butan-2-yloxymethyl)-6-[2-ethyl-2,4-dimethyl-4-(trifluoromethyl)hexoxy]-3,5-dimethylhexan-3-ol (PubChem CID 123447243) has the molecular formula C24H47F3O3 and a molecular weight of 440.63 g/mol. Its IUPAC name is 5-(butan-2-yloxymethyl)-6-[2-ethyl-2,4-dimethyl-4-(trifluoromethyl)hexoxy]-3,5-dimethylhexan-3-ol.

Molecular Properties

Compound Name5-(butan-2-yloxymethyl)-6-[2-ethyl-2,4-dimethyl-4-(trifluoromethyl)hexoxy]-3,5-dimethylhexan-3-ol
PubChem CID123447243
Molecular FormulaC24H47F3O3
Molecular Weight440.63 g/mol
Exact Mass440.35
IUPAC Name5-(butan-2-yloxymethyl)-6-[2-ethyl-2,4-dimethyl-4-(trifluoromethyl)hexoxy]-3,5-dimethylhexan-3-ol
SMILESCCC(C)OCC(C)(COCC(C)(CC)CC(C)(CC)C(F)(F)F)CC(C)(O)CC
InChIInChI=1S/C24H47F3O3/c1-10-19(5)30-18-21(7,15-23(9,28)13-4)17-29-16-20(6,11-2)14-22(8,12-3)24(25,26)27/h19,28H,10-18H2,1-9H3
InChIKeyMENSWWANFYRWLU-UHFFFAOYSA-N
XLogP7.16
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(butan-2-yloxymethyl)-6-[2-ethyl-2,4-dimethyl-4-(trifluoromethyl)hexoxy]-3,5-dimethylhexan-3-ol?
The IUPAC name of 5-(butan-2-yloxymethyl)-6-[2-ethyl-2,4-dimethyl-4-(trifluoromethyl)hexoxy]-3,5-dimethylhexan-3-ol (CID 123447243) is 5-(butan-2-yloxymethyl)-6-[2-ethyl-2,4-dimethyl-4-(trifluoromethyl)hexoxy]-3,5-dimethylhexan-3-ol.
What is the SMILES notation for 5-(butan-2-yloxymethyl)-6-[2-ethyl-2,4-dimethyl-4-(trifluoromethyl)hexoxy]-3,5-dimethylhexan-3-ol?
The canonical SMILES for 5-(butan-2-yloxymethyl)-6-[2-ethyl-2,4-dimethyl-4-(trifluoromethyl)hexoxy]-3,5-dimethylhexan-3-ol is CCC(C)OCC(C)(COCC(C)(CC)CC(C)(CC)C(F)(F)F)CC(C)(O)CC.
What is the InChIKey of 5-(butan-2-yloxymethyl)-6-[2-ethyl-2,4-dimethyl-4-(trifluoromethyl)hexoxy]-3,5-dimethylhexan-3-ol?
The InChIKey is MENSWWANFYRWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47F3O3/c1-10-19(5)30-18-21(7,15-23(9,28)13-4)17-29-16-20(6,11-2)14-22(8,12-3)24(25,26)27/h19,28H,10-18H2,1-9H3.
What are the key properties of 5-(butan-2-yloxymethyl)-6-[2-ethyl-2,4-dimethyl-4-(trifluoromethyl)hexoxy]-3,5-dimethylhexan-3-ol?
5-(butan-2-yloxymethyl)-6-[2-ethyl-2,4-dimethyl-4-(trifluoromethyl)hexoxy]-3,5-dimethylhexan-3-ol has a molecular weight of 440.63 g/mol, XLogP of 7.16, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butan-2-yloxymethyl)-6-[2-ethyl-2,4-dimethyl-4-(trifluoromethyl)hexoxy]-3,5-dimethylhexan-3-ol is sourced from PubChem (CID 123447243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).