(Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid

C26H39F3O4Si — CID 140749991

IUPAC(Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H](C/C=C\CC(F)(F)F)C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C26H39F3O4Si/c1-25(2,3)34(4,5)33-21(13-10-11-19-26(27,28)29)16-17-22-20(15-18-23(22)30)12-8-6-7-9-14-24(31)32/h6,8,10-11,15,17-18,20-21H,7,9,12-14,16,19H2,1-5H3,(H,31,32)/b8-6-,11-10-,22-17+/t20-,21-/m0/s1
InChIKeyDOQVNGWIFBILAP-XFVBFJCJSA-N
MW500.67 g/mol
LogP7.55
Rot. Bonds13

About (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid

(Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid (PubChem CID 140749991) has the molecular formula C26H39F3O4Si and a molecular weight of 500.67 g/mol. Its IUPAC name is (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
PubChem CID140749991
Molecular FormulaC26H39F3O4Si
Molecular Weight500.67 g/mol
Exact Mass500.26
IUPAC Name(Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H](C/C=C\CC(F)(F)F)C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C26H39F3O4Si/c1-25(2,3)34(4,5)33-21(13-10-11-19-26(27,28)29)16-17-22-20(15-18-23(22)30)12-8-6-7-9-14-24(31)32/h6,8,10-11,15,17-18,20-21H,7,9,12-14,16,19H2,1-5H3,(H,31,32)/b8-6-,11-10-,22-17+/t20-,21-/m0/s1
InChIKeyDOQVNGWIFBILAP-XFVBFJCJSA-N
XLogP7.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.67
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid (CID 140749991) is (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid is CC(C)(C)[Si](C)(C)O[C@@H](C/C=C\CC(F)(F)F)C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid?
The InChIKey is DOQVNGWIFBILAP-XFVBFJCJSA-N. The full InChI is InChI=1S/C26H39F3O4Si/c1-25(2,3)34(4,5)33-21(13-10-11-19-26(27,28)29)16-17-22-20(15-18-23(22)30)12-8-6-7-9-14-24(31)32/h6,8,10-11,15,17-18,20-21H,7,9,12-14,16,19H2,1-5H3,(H,31,32)/b8-6-,11-10-,22-17+/t20-,21-/m0/s1.
What are the key properties of (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid?
(Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid has a molecular weight of 500.67 g/mol, XLogP of 7.55, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 140749991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).