(5E,7S,8S,9E)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadeca-5,9-dien-7-ol

C25H50O2Si — CID 10787741

IUPAC(5E,7S,8S,9E)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadeca-5,9-dien-7-ol
SMILESCCCCCCCC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)/C=C/CCC(C)C
InChIInChI=1S/C25H50O2Si/c1-9-10-11-12-13-14-15-16-21-24(27-28(7,8)25(4,5)6)23(26)20-18-17-19-22(2)3/h16,18,20-24,26H,9-15,17,19H2,1-8H3/b20-18+,21-16+/t23-,24-/m0/s1
InChIKeyBDEZJWKRCKPUIX-RZSJYPSFSA-N
MW410.76 g/mol
LogP8.04
Rot. Bonds15

About (5E,7S,8S,9E)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadeca-5,9-dien-7-ol

(5E,7S,8S,9E)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadeca-5,9-dien-7-ol (PubChem CID 10787741) has the molecular formula C25H50O2Si and a molecular weight of 410.76 g/mol. Its IUPAC name is (5E,7S,8S,9E)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadeca-5,9-dien-7-ol.

Molecular Properties

Compound Name(5E,7S,8S,9E)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadeca-5,9-dien-7-ol
PubChem CID10787741
Molecular FormulaC25H50O2Si
Molecular Weight410.76 g/mol
Exact Mass410.36
IUPAC Name(5E,7S,8S,9E)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadeca-5,9-dien-7-ol
SMILESCCCCCCCC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)/C=C/CCC(C)C
InChIInChI=1S/C25H50O2Si/c1-9-10-11-12-13-14-15-16-21-24(27-28(7,8)25(4,5)6)23(26)20-18-17-19-22(2)3/h16,18,20-24,26H,9-15,17,19H2,1-8H3/b20-18+,21-16+/t23-,24-/m0/s1
InChIKeyBDEZJWKRCKPUIX-RZSJYPSFSA-N
XLogP8.04
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.76
LogP ≤ 58.04
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 (5E,7S,8S,9E)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadeca-5,9-dien-7-ol?
The IUPAC name of (5E,7S,8S,9E)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadeca-5,9-dien-7-ol (CID 10787741) is (5E,7S,8S,9E)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadeca-5,9-dien-7-ol.
What is the SMILES notation for (5E,7S,8S,9E)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadeca-5,9-dien-7-ol?
The canonical SMILES for (5E,7S,8S,9E)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadeca-5,9-dien-7-ol is CCCCCCCC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)/C=C/CCC(C)C.
What is the InChIKey of (5E,7S,8S,9E)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadeca-5,9-dien-7-ol?
The InChIKey is BDEZJWKRCKPUIX-RZSJYPSFSA-N. The full InChI is InChI=1S/C25H50O2Si/c1-9-10-11-12-13-14-15-16-21-24(27-28(7,8)25(4,5)6)23(26)20-18-17-19-22(2)3/h16,18,20-24,26H,9-15,17,19H2,1-8H3/b20-18+,21-16+/t23-,24-/m0/s1.
What are the key properties of (5E,7S,8S,9E)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadeca-5,9-dien-7-ol?
(5E,7S,8S,9E)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadeca-5,9-dien-7-ol has a molecular weight of 410.76 g/mol, XLogP of 8.04, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7S,8S,9E)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadeca-5,9-dien-7-ol is sourced from PubChem (CID 10787741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).