(1R)-1-[4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyphenyl]but-3-en-1-ol

C26H29F17O2Si — CID 23902353

IUPAC(1R)-1-[4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyphenyl]but-3-en-1-ol
SMILESC=CC[C@@H](O)c1ccc(O[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(C)C)C(C)C)cc1
InChIInChI=1S/C26H29F17O2Si/c1-6-7-18(44)16-8-10-17(11-9-16)45-46(14(2)3,15(4)5)13-12-19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)26(41,42)43/h6,8-11,14-15,18,44H,1,7,12-13H2,2-5H3/t18-/m1/s1
InChIKeyVPPSCCHEGNFIAR-GOSISDBHSA-N
MW724.57 g/mol
LogP10.84
Rot. Bonds16

About (1R)-1-[4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyphenyl]but-3-en-1-ol

(1R)-1-[4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyphenyl]but-3-en-1-ol (PubChem CID 23902353) has the molecular formula C26H29F17O2Si and a molecular weight of 724.57 g/mol. Its IUPAC name is (1R)-1-[4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyphenyl]but-3-en-1-ol.

Molecular Properties

Compound Name(1R)-1-[4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyphenyl]but-3-en-1-ol
PubChem CID23902353
Molecular FormulaC26H29F17O2Si
Molecular Weight724.57 g/mol
Exact Mass724.17
IUPAC Name(1R)-1-[4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyphenyl]but-3-en-1-ol
SMILESC=CC[C@@H](O)c1ccc(O[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(C)C)C(C)C)cc1
InChIInChI=1S/C26H29F17O2Si/c1-6-7-18(44)16-8-10-17(11-9-16)45-46(14(2)3,15(4)5)13-12-19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)26(41,42)43/h6,8-11,14-15,18,44H,1,7,12-13H2,2-5H3/t18-/m1/s1
InChIKeyVPPSCCHEGNFIAR-GOSISDBHSA-N
XLogP10.84
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.57
LogP ≤ 510.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R)-1-[4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyphenyl]but-3-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyphenyl]but-3-en-1-ol?
The IUPAC name of (1R)-1-[4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyphenyl]but-3-en-1-ol (CID 23902353) is (1R)-1-[4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyphenyl]but-3-en-1-ol.
What is the SMILES notation for (1R)-1-[4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyphenyl]but-3-en-1-ol?
The canonical SMILES for (1R)-1-[4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyphenyl]but-3-en-1-ol is C=CC[C@@H](O)c1ccc(O[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(C)C)C(C)C)cc1.
What is the InChIKey of (1R)-1-[4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyphenyl]but-3-en-1-ol?
The InChIKey is VPPSCCHEGNFIAR-GOSISDBHSA-N. The full InChI is InChI=1S/C26H29F17O2Si/c1-6-7-18(44)16-8-10-17(11-9-16)45-46(14(2)3,15(4)5)13-12-19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)26(41,42)43/h6,8-11,14-15,18,44H,1,7,12-13H2,2-5H3/t18-/m1/s1.
What are the key properties of (1R)-1-[4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyphenyl]but-3-en-1-ol?
(1R)-1-[4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyphenyl]but-3-en-1-ol has a molecular weight of 724.57 g/mol, XLogP of 10.84, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyphenyl]but-3-en-1-ol is sourced from PubChem (CID 23902353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).