2,4-dimethylpentan-3-yl 2-(2,2-dimethylpropyl)-5,5,5-trifluoro-3-methylpentanoate

C18H33F3O2 — CID 123338259

IUPAC2,4-dimethylpentan-3-yl 2-(2,2-dimethylpropyl)-5,5,5-trifluoro-3-methylpentanoate
SMILESCC(C)C(OC(=O)C(CC(C)(C)C)C(C)CC(F)(F)F)C(C)C
InChIInChI=1S/C18H33F3O2/c1-11(2)15(12(3)4)23-16(22)14(10-17(6,7)8)13(5)9-18(19,20)21/h11-15H,9-10H2,1-8H3
InChIKeySMVBBCQFCWKOHF-UHFFFAOYSA-N
MW338.45 g/mol
LogP5.85
Rot. Bonds7

About 2,4-dimethylpentan-3-yl 2-(2,2-dimethylpropyl)-5,5,5-trifluoro-3-methylpentanoate

2,4-dimethylpentan-3-yl 2-(2,2-dimethylpropyl)-5,5,5-trifluoro-3-methylpentanoate (PubChem CID 123338259) has the molecular formula C18H33F3O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl 2-(2,2-dimethylpropyl)-5,5,5-trifluoro-3-methylpentanoate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl 2-(2,2-dimethylpropyl)-5,5,5-trifluoro-3-methylpentanoate
PubChem CID123338259
Molecular FormulaC18H33F3O2
Molecular Weight338.45 g/mol
Exact Mass338.24
IUPAC Name2,4-dimethylpentan-3-yl 2-(2,2-dimethylpropyl)-5,5,5-trifluoro-3-methylpentanoate
SMILESCC(C)C(OC(=O)C(CC(C)(C)C)C(C)CC(F)(F)F)C(C)C
InChIInChI=1S/C18H33F3O2/c1-11(2)15(12(3)4)23-16(22)14(10-17(6,7)8)13(5)9-18(19,20)21/h11-15H,9-10H2,1-8H3
InChIKeySMVBBCQFCWKOHF-UHFFFAOYSA-N
XLogP5.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,4-dimethylpentan-3-yl 2-(2,2-dimethylpropyl)-5,5,5-trifluoro-3-methylpentanoate with MolForge

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Related Compounds

2,2-dimethylhexan-3-yl 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate
CID 162691124
2-tert-butyl-4,4,4-trifluorobutanoic acid
CID 83136000
bis(2,2-dimethylpropyl) 2,3-bis(2,2-dimethylpropyl)butanedioate
CID 22241877
acetyl 2-tert-butyl-4,4-dimethylpentanoate
CID 89383635
3-tert-butyl-5,5-dimethylhexan-2-one
CID 89376831
2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethyl 2-tert-butyl-4,4-dimethylpentanoate
CID 166861272
2-tert-butyl-N-carbamoyl-4,4-dimethylpentanamide
CID 144616082
[2-hydroxy-3-[(3R)-3,5,5-trimethylhexanoyl]oxypropyl] (3R)-3,5,5-trimethylhexanoate
CID 93484834
phenyl 2-butan-2-yl-4,4-dimethylpentanoate
CID 123763642
4-tert-butyl-2,2,6,6-tetramethylheptan-3-one
CID 157168171
2,4-dimethylpentan-3-yl 2-hydroxy-2-methylpropanoate
CID 166505180
N,N-diamino-2-tert-butyl-4,4-dimethylpentanamide
CID 174169742

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-3-yl 2-(2,2-dimethylpropyl)-5,5,5-trifluoro-3-methylpentanoate?
The IUPAC name of 2,4-dimethylpentan-3-yl 2-(2,2-dimethylpropyl)-5,5,5-trifluoro-3-methylpentanoate (CID 123338259) is 2,4-dimethylpentan-3-yl 2-(2,2-dimethylpropyl)-5,5,5-trifluoro-3-methylpentanoate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl 2-(2,2-dimethylpropyl)-5,5,5-trifluoro-3-methylpentanoate?
The canonical SMILES for 2,4-dimethylpentan-3-yl 2-(2,2-dimethylpropyl)-5,5,5-trifluoro-3-methylpentanoate is CC(C)C(OC(=O)C(CC(C)(C)C)C(C)CC(F)(F)F)C(C)C.
What is the InChIKey of 2,4-dimethylpentan-3-yl 2-(2,2-dimethylpropyl)-5,5,5-trifluoro-3-methylpentanoate?
The InChIKey is SMVBBCQFCWKOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F3O2/c1-11(2)15(12(3)4)23-16(22)14(10-17(6,7)8)13(5)9-18(19,20)21/h11-15H,9-10H2,1-8H3.
What are the key properties of 2,4-dimethylpentan-3-yl 2-(2,2-dimethylpropyl)-5,5,5-trifluoro-3-methylpentanoate?
2,4-dimethylpentan-3-yl 2-(2,2-dimethylpropyl)-5,5,5-trifluoro-3-methylpentanoate has a molecular weight of 338.45 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-3-yl 2-(2,2-dimethylpropyl)-5,5,5-trifluoro-3-methylpentanoate is sourced from PubChem (CID 123338259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).