prop-2-enyl (E,4S,5R)-5-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-5-hydroxy-4-methylpent-2-enoate

C33H39F17O5Si — CID 23958314

IUPACprop-2-enyl (E,4S,5R)-5-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-5-hydroxy-4-methylpent-2-enoate
SMILESC=CCOC(=O)/C=C/[C@H](C)[C@@H](O)c1ccc(OCCO[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/C33H39F17O5Si/c1-7-15-54-24(51)13-8-21(6)25(52)22-9-11-23(12-10-22)53-16-17-55-56(19(2)3,20(4)5)18-14-26(34,35)27(36,37)28(38,39)29(40,41)30(42,43)31(44,45)32(46,47)33(48,49)50/h7-13,19-21,25,52H,1,14-18H2,2-6H3/b13-8+/t21-,25+/m0/s1
InChIKeyLUFQUYPXSWDNFT-ACNCGDMISA-N
MW866.72 g/mol
LogP11.20
Rot. Bonds22

About prop-2-enyl (E,4S,5R)-5-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-5-hydroxy-4-methylpent-2-enoate

prop-2-enyl (E,4S,5R)-5-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-5-hydroxy-4-methylpent-2-enoate (PubChem CID 23958314) has the molecular formula C33H39F17O5Si and a molecular weight of 866.72 g/mol. Its IUPAC name is prop-2-enyl (E,4S,5R)-5-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-5-hydroxy-4-methylpent-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E,4S,5R)-5-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-5-hydroxy-4-methylpent-2-enoate
PubChem CID23958314
Molecular FormulaC33H39F17O5Si
Molecular Weight866.72 g/mol
Exact Mass866.23
IUPAC Nameprop-2-enyl (E,4S,5R)-5-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-5-hydroxy-4-methylpent-2-enoate
SMILESC=CCOC(=O)/C=C/[C@H](C)[C@@H](O)c1ccc(OCCO[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/C33H39F17O5Si/c1-7-15-54-24(51)13-8-21(6)25(52)22-9-11-23(12-10-22)53-16-17-55-56(19(2)3,20(4)5)18-14-26(34,35)27(36,37)28(38,39)29(40,41)30(42,43)31(44,45)32(46,47)33(48,49)50/h7-13,19-21,25,52H,1,14-18H2,2-6H3/b13-8+/t21-,25+/m0/s1
InChIKeyLUFQUYPXSWDNFT-ACNCGDMISA-N
XLogP11.20
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.72
LogP ≤ 511.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze prop-2-enyl (E,4S,5R)-5-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-5-hydroxy-4-methylpent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E,4S,5R)-5-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-5-hydroxy-4-methylpent-2-enoate?
The IUPAC name of prop-2-enyl (E,4S,5R)-5-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-5-hydroxy-4-methylpent-2-enoate (CID 23958314) is prop-2-enyl (E,4S,5R)-5-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-5-hydroxy-4-methylpent-2-enoate.
What is the SMILES notation for prop-2-enyl (E,4S,5R)-5-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-5-hydroxy-4-methylpent-2-enoate?
The canonical SMILES for prop-2-enyl (E,4S,5R)-5-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-5-hydroxy-4-methylpent-2-enoate is C=CCOC(=O)/C=C/[C@H](C)[C@@H](O)c1ccc(OCCO[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 prop-2-enyl (E,4S,5R)-5-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-5-hydroxy-4-methylpent-2-enoate?
The InChIKey is LUFQUYPXSWDNFT-ACNCGDMISA-N. The full InChI is InChI=1S/C33H39F17O5Si/c1-7-15-54-24(51)13-8-21(6)25(52)22-9-11-23(12-10-22)53-16-17-55-56(19(2)3,20(4)5)18-14-26(34,35)27(36,37)28(38,39)29(40,41)30(42,43)31(44,45)32(46,47)33(48,49)50/h7-13,19-21,25,52H,1,14-18H2,2-6H3/b13-8+/t21-,25+/m0/s1.
What are the key properties of prop-2-enyl (E,4S,5R)-5-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-5-hydroxy-4-methylpent-2-enoate?
prop-2-enyl (E,4S,5R)-5-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-5-hydroxy-4-methylpent-2-enoate has a molecular weight of 866.72 g/mol, XLogP of 11.20, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E,4S,5R)-5-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-5-hydroxy-4-methylpent-2-enoate is sourced from PubChem (CID 23958314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).