tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethylnonanoate

C16H29F3O3 — CID 23571828

IUPACtert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethylnonanoate
SMILESCC(CCC(=O)OC(C)(C)C)C(C)CCC(C)(O)C(F)(F)F
InChIInChI=1S/C16H29F3O3/c1-11(7-8-13(20)22-14(3,4)5)12(2)9-10-15(6,21)16(17,18)19/h11-12,21H,7-10H2,1-6H3
InChIKeyMKFMRVMWXVQEPU-UHFFFAOYSA-N
MW326.40 g/mol
LogP4.47
Rot. Bonds7

About tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethylnonanoate

tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethylnonanoate (PubChem CID 23571828) has the molecular formula C16H29F3O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethylnonanoate.

Molecular Properties

Compound Nametert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethylnonanoate
PubChem CID23571828
Molecular FormulaC16H29F3O3
Molecular Weight326.40 g/mol
Exact Mass326.21
IUPAC Nametert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethylnonanoate
SMILESCC(CCC(=O)OC(C)(C)C)C(C)CCC(C)(O)C(F)(F)F
InChIInChI=1S/C16H29F3O3/c1-11(7-8-13(20)22-14(3,4)5)12(2)9-10-15(6,21)16(17,18)19/h11-12,21H,7-10H2,1-6H3
InChIKeyMKFMRVMWXVQEPU-UHFFFAOYSA-N
XLogP4.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethylnonanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-methylpentanoate
CID 14724205
(2S,3S)-2-amino-3-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 54069607
tert-butyl (4R)-4-aminopentanoate
CID 58781983
(2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58818226
(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383
tert-butyl 4,4-bis(methylamino)butanoate
CID 89422372
ditert-butyl pentanedioate
CID 3016405
tert-butyl 4,5-diaminopentanoate
CID 54288904
ditert-butyl (2R)-2-bromopentanedioate
CID 178130237
[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phosphonobutyl]phosphonic acid
CID 87355325
ditert-butyl 4-[1-[4-[1-[4-acetyl-7-[6-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-3-[3-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-3-oxopropyl]-6-oxohexan-2-yl]oxy-7-oxoheptanoyl]oxyethyl]-7-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-7-oxoheptanoyl]oxyethyl]heptanedioate
CID 102208421
tert-butyl 6-hydroxy-6-methylheptanoate
CID 118561760

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethylnonanoate?
The IUPAC name of tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethylnonanoate (CID 23571828) is tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethylnonanoate.
What is the SMILES notation for tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethylnonanoate?
The canonical SMILES for tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethylnonanoate is CC(CCC(=O)OC(C)(C)C)C(C)CCC(C)(O)C(F)(F)F.
What is the InChIKey of tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethylnonanoate?
The InChIKey is MKFMRVMWXVQEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3O3/c1-11(7-8-13(20)22-14(3,4)5)12(2)9-10-15(6,21)16(17,18)19/h11-12,21H,7-10H2,1-6H3.
What are the key properties of tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethylnonanoate?
tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethylnonanoate has a molecular weight of 326.40 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethylnonanoate is sourced from PubChem (CID 23571828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).