(Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid

C26H45F3O4Si — CID 70389844

IUPAC(Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid
SMILESCC(C)(C)[Si](C)(C)OC(CCCCC(F)(F)F)CCC1=CCC(O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C26H45F3O4Si/c1-25(2,3)34(4,5)33-21(12-10-11-19-26(27,28)29)17-15-20-16-18-23(30)22(20)13-8-6-7-9-14-24(31)32/h6,8,16,21-23,30H,7,9-15,17-19H2,1-5H3,(H,31,32)/b8-6-/t21?,22-,23?/m1/s1
InChIKeyBXKUEKFCABRXIX-RWLQJUNYSA-N
MW506.72 g/mol
LogP7.79
Rot. Bonds15

About (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid

(Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid (PubChem CID 70389844) has the molecular formula C26H45F3O4Si and a molecular weight of 506.72 g/mol. Its IUPAC name is (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid
PubChem CID70389844
Molecular FormulaC26H45F3O4Si
Molecular Weight506.72 g/mol
Exact Mass506.30
IUPAC Name(Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid
SMILESCC(C)(C)[Si](C)(C)OC(CCCCC(F)(F)F)CCC1=CCC(O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C26H45F3O4Si/c1-25(2,3)34(4,5)33-21(12-10-11-19-26(27,28)29)17-15-20-16-18-23(30)22(20)13-8-6-7-9-14-24(31)32/h6,8,16,21-23,30H,7,9-15,17-19H2,1-5H3,(H,31,32)/b8-6-/t21?,22-,23?/m1/s1
InChIKeyBXKUEKFCABRXIX-RWLQJUNYSA-N
XLogP7.79
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.72
LogP ≤ 57.79
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid (CID 70389844) is (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid is CC(C)(C)[Si](C)(C)OC(CCCCC(F)(F)F)CCC1=CCC(O)[C@@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid?
The InChIKey is BXKUEKFCABRXIX-RWLQJUNYSA-N. The full InChI is InChI=1S/C26H45F3O4Si/c1-25(2,3)34(4,5)33-21(12-10-11-19-26(27,28)29)17-15-20-16-18-23(30)22(20)13-8-6-7-9-14-24(31)32/h6,8,16,21-23,30H,7,9-15,17-19H2,1-5H3,(H,31,32)/b8-6-/t21?,22-,23?/m1/s1.
What are the key properties of (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid?
(Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid has a molecular weight of 506.72 g/mol, XLogP of 7.79, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 70389844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).