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

C29H33F11O3 — CID 162347471

IUPAC(2-propan-2-yl-2-adamantyl) 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxy-2-(2-phenylethyl)octanoate
SMILESCC(C)C1(OC(=O)C(O)(CCc2ccccc2)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C29H33F11O3/c1-16(2)25(20-11-18-10-19(13-20)14-21(25)12-18)43-22(41)23(42,9-8-17-6-4-3-5-7-17)15-24(30,31)26(32,33)27(34,35)28(36,37)29(38,39)40/h3-7,16,18-21,42H,8-15H2,1-2H3
InChIKeyCMVVLRVBRMAQSG-UHFFFAOYSA-N
MW638.56 g/mol
LogP8.24
Rot. Bonds11

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

(2-propan-2-yl-2-adamantyl) 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxy-2-(2-phenylethyl)octanoate (PubChem CID 162347471) has the molecular formula C29H33F11O3 and a molecular weight of 638.56 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-(2-phenylethyl)octanoate.

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-(2-phenylethyl)octanoate
PubChem CID162347471
Molecular FormulaC29H33F11O3
Molecular Weight638.56 g/mol
Exact Mass638.23
IUPAC Name(2-propan-2-yl-2-adamantyl) 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxy-2-(2-phenylethyl)octanoate
SMILESCC(C)C1(OC(=O)C(O)(CCc2ccccc2)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C29H33F11O3/c1-16(2)25(20-11-18-10-19(13-20)14-21(25)12-18)43-22(41)23(42,9-8-17-6-4-3-5-7-17)15-24(30,31)26(32,33)27(34,35)28(36,37)29(38,39)40/h3-7,16,18-21,42H,8-15H2,1-2H3
InChIKeyCMVVLRVBRMAQSG-UHFFFAOYSA-N
XLogP8.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.56
LogP ≤ 58.24
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-(2-phenylethyl)octanoate with MolForge

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Related Compounds

(2-propan-2-yl-2-adamantyl) 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxy-2-methyloctanoate
CID 162347303
8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluoro-6-(2-phenylethyl)tridecane-1,6-diol
CID 162348412
6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundecylbenzene
CID 162538587
(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
(1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-methylheptadecan-9-yl) 2-phenylacetate
CID 101159211
[(1S)-1-phenylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 11227162
(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methyldecan-2-yl) 2-phenylacetate
CID 101159209
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyl-1-(4-propan-2-yloxyphenyl)octan-1-ol
CID 162347980
(2-propan-2-yl-2-adamantyl) prop-2-enoate;yttrium
CID 58325682
benzyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
CID 177435573
(5S)-5-benzyl-3-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl]-2,2-dimethylimidazolidin-4-one
CID 15953624
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-1-one
CID 11146059

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-(2-phenylethyl)octanoate?
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-(2-phenylethyl)octanoate (CID 162347471) is (2-propan-2-yl-2-adamantyl) 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxy-2-(2-phenylethyl)octanoate.
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-(2-phenylethyl)octanoate?
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-(2-phenylethyl)octanoate is CC(C)C1(OC(=O)C(O)(CCc2ccccc2)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-(2-phenylethyl)octanoate?
The InChIKey is CMVVLRVBRMAQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F11O3/c1-16(2)25(20-11-18-10-19(13-20)14-21(25)12-18)43-22(41)23(42,9-8-17-6-4-3-5-7-17)15-24(30,31)26(32,33)27(34,35)28(36,37)29(38,39)40/h3-7,16,18-21,42H,8-15H2,1-2H3.
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-(2-phenylethyl)octanoate?
(2-propan-2-yl-2-adamantyl) 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxy-2-(2-phenylethyl)octanoate has a molecular weight of 638.56 g/mol, XLogP of 8.24, 11 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-(2-phenylethyl)octanoate is sourced from PubChem (CID 162347471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).