(2-propan-2-yl-2-adamantyl) 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxy-2-methyloctanoate

C22H27F11O3 — CID 162347303

IUPAC(2-propan-2-yl-2-adamantyl) 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxy-2-methyloctanoate
SMILESCC(C)C1(OC(=O)C(C)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H27F11O3/c1-10(2)18(13-5-11-4-12(7-13)8-14(18)6-11)36-15(34)16(3,35)9-17(23,24)19(25,26)20(27,28)21(29,30)22(31,32)33/h10-14,35H,4-9H2,1-3H3
InChIKeyPKNPZHJSCSNKBV-UHFFFAOYSA-N
MW548.43 g/mol
LogP6.63
Rot. Bonds8

About (2-propan-2-yl-2-adamantyl) 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxy-2-methyloctanoate

(2-propan-2-yl-2-adamantyl) 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxy-2-methyloctanoate (PubChem CID 162347303) has the molecular formula C22H27F11O3 and a molecular weight of 548.43 g/mol. Its IUPAC name is (2-propan-2-yl-2-adamantyl) 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxy-2-methyloctanoate.

Molecular Properties

Compound Name(2-propan-2-yl-2-adamantyl) 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxy-2-methyloctanoate
PubChem CID162347303
Molecular FormulaC22H27F11O3
Molecular Weight548.43 g/mol
Exact Mass548.18
IUPAC Name(2-propan-2-yl-2-adamantyl) 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxy-2-methyloctanoate
SMILESCC(C)C1(OC(=O)C(C)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H27F11O3/c1-10(2)18(13-5-11-4-12(7-13)8-14(18)6-11)36-15(34)16(3,35)9-17(23,24)19(25,26)20(27,28)21(29,30)22(31,32)33/h10-14,35H,4-9H2,1-3H3
InChIKeyPKNPZHJSCSNKBV-UHFFFAOYSA-N
XLogP6.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.43
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (2-propan-2-yl-2-adamantyl) 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxy-2-methyloctanoate 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

(2-propan-2-yl-2-adamantyl) 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxy-2-(2-phenylethyl)octanoate
CID 162347471
methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate
CID 155658145
(2-propan-2-yl-2-adamantyl) prop-2-enoate;yttrium
CID 58325682
(2-propan-2-yl-2-adamantyl) 2-methylbut-2-enoate
CID 162348120
(2-methyl-2-adamantyl) prop-2-enoate;2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethyl prop-2-enoate;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl prop-2-enoate
CID 158039792
[2-(1-methoxypropan-2-yl)-2-adamantyl] 2,2-dimethylbutanoate
CID 164994091
1,1-difluoro-2-[2-hydroxy-2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid
CID 89409829
(2-ethyl-2-adamantyl) 2-fluoro-2-methylbutanoate
CID 58823640
(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
CID 159955540
1-[(2-propan-2-yl-2-adamantyl)oxy]prop-2-enylideneoxidanium
CID 161402913
(2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate
CID 157132443
2-[2-[[3,5-dihydroxy-7-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl]oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 88946587

Frequently Asked Questions

What is the IUPAC name of (2-propan-2-yl-2-adamantyl) 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxy-2-methyloctanoate?
The IUPAC name of (2-propan-2-yl-2-adamantyl) 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxy-2-methyloctanoate (CID 162347303) is (2-propan-2-yl-2-adamantyl) 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxy-2-methyloctanoate.
What is the SMILES notation for (2-propan-2-yl-2-adamantyl) 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxy-2-methyloctanoate?
The canonical SMILES for (2-propan-2-yl-2-adamantyl) 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxy-2-methyloctanoate is CC(C)C1(OC(=O)C(C)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-propan-2-yl-2-adamantyl) 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxy-2-methyloctanoate?
The InChIKey is PKNPZHJSCSNKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F11O3/c1-10(2)18(13-5-11-4-12(7-13)8-14(18)6-11)36-15(34)16(3,35)9-17(23,24)19(25,26)20(27,28)21(29,30)22(31,32)33/h10-14,35H,4-9H2,1-3H3.
What are the key properties of (2-propan-2-yl-2-adamantyl) 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxy-2-methyloctanoate?
(2-propan-2-yl-2-adamantyl) 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxy-2-methyloctanoate has a molecular weight of 548.43 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-yl-2-adamantyl) 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxy-2-methyloctanoate is sourced from PubChem (CID 162347303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).