2-[tert-butyl(dimethyl)silyl]oxy-7-[(5R)-5-[(E)-oct-1-enyl]cyclopenten-1-yl]heptanoic acid

C26H48O3Si — CID 20596651

IUPAC2-[tert-butyl(dimethyl)silyl]oxy-7-[(5R)-5-[(E)-oct-1-enyl]cyclopenten-1-yl]heptanoic acid
SMILESCCCCCC/C=C/[C@H]1CCC=C1CCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C26H48O3Si/c1-7-8-9-10-11-13-17-22-19-16-20-23(22)18-14-12-15-21-24(25(27)28)29-30(5,6)26(2,3)4/h13,17,20,22,24H,7-12,14-16,18-19,21H2,1-6H3,(H,27,28)/b17-13+/t22-,24?/m0/s1
InChIKeyRFEWWOFEZNNREV-CIIGGCMJSA-N
MW436.75 g/mol
LogP8.27
Rot. Bonds15

About 2-[tert-butyl(dimethyl)silyl]oxy-7-[(5R)-5-[(E)-oct-1-enyl]cyclopenten-1-yl]heptanoic acid

2-[tert-butyl(dimethyl)silyl]oxy-7-[(5R)-5-[(E)-oct-1-enyl]cyclopenten-1-yl]heptanoic acid (PubChem CID 20596651) has the molecular formula C26H48O3Si and a molecular weight of 436.75 g/mol. Its IUPAC name is 2-[tert-butyl(dimethyl)silyl]oxy-7-[(5R)-5-[(E)-oct-1-enyl]cyclopenten-1-yl]heptanoic acid.

Molecular Properties

Compound Name2-[tert-butyl(dimethyl)silyl]oxy-7-[(5R)-5-[(E)-oct-1-enyl]cyclopenten-1-yl]heptanoic acid
PubChem CID20596651
Molecular FormulaC26H48O3Si
Molecular Weight436.75 g/mol
Exact Mass436.34
IUPAC Name2-[tert-butyl(dimethyl)silyl]oxy-7-[(5R)-5-[(E)-oct-1-enyl]cyclopenten-1-yl]heptanoic acid
SMILESCCCCCC/C=C/[C@H]1CCC=C1CCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C26H48O3Si/c1-7-8-9-10-11-13-17-22-19-16-20-23(22)18-14-12-15-21-24(25(27)28)29-30(5,6)26(2,3)4/h13,17,20,22,24H,7-12,14-16,18-19,21H2,1-6H3,(H,27,28)/b17-13+/t22-,24?/m0/s1
InChIKeyRFEWWOFEZNNREV-CIIGGCMJSA-N
XLogP8.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.75
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[tert-butyl(dimethyl)silyl]oxy-7-[(5R)-5-[(E)-oct-1-enyl]cyclopenten-1-yl]heptanoic acid?
The IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-7-[(5R)-5-[(E)-oct-1-enyl]cyclopenten-1-yl]heptanoic acid (CID 20596651) is 2-[tert-butyl(dimethyl)silyl]oxy-7-[(5R)-5-[(E)-oct-1-enyl]cyclopenten-1-yl]heptanoic acid.
What is the SMILES notation for 2-[tert-butyl(dimethyl)silyl]oxy-7-[(5R)-5-[(E)-oct-1-enyl]cyclopenten-1-yl]heptanoic acid?
The canonical SMILES for 2-[tert-butyl(dimethyl)silyl]oxy-7-[(5R)-5-[(E)-oct-1-enyl]cyclopenten-1-yl]heptanoic acid is CCCCCC/C=C/[C@H]1CCC=C1CCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)O.
What is the InChIKey of 2-[tert-butyl(dimethyl)silyl]oxy-7-[(5R)-5-[(E)-oct-1-enyl]cyclopenten-1-yl]heptanoic acid?
The InChIKey is RFEWWOFEZNNREV-CIIGGCMJSA-N. The full InChI is InChI=1S/C26H48O3Si/c1-7-8-9-10-11-13-17-22-19-16-20-23(22)18-14-12-15-21-24(25(27)28)29-30(5,6)26(2,3)4/h13,17,20,22,24H,7-12,14-16,18-19,21H2,1-6H3,(H,27,28)/b17-13+/t22-,24?/m0/s1.
What are the key properties of 2-[tert-butyl(dimethyl)silyl]oxy-7-[(5R)-5-[(E)-oct-1-enyl]cyclopenten-1-yl]heptanoic acid?
2-[tert-butyl(dimethyl)silyl]oxy-7-[(5R)-5-[(E)-oct-1-enyl]cyclopenten-1-yl]heptanoic acid has a molecular weight of 436.75 g/mol, XLogP of 8.27, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(dimethyl)silyl]oxy-7-[(5R)-5-[(E)-oct-1-enyl]cyclopenten-1-yl]heptanoic acid is sourced from PubChem (CID 20596651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).