(3S,4R)-12-[tert-butyl(dimethyl)silyl]oxy-3-methyldodec-1-en-4-ol

C19H40O2Si — CID 162410780

IUPAC(3S,4R)-12-[tert-butyl(dimethyl)silyl]oxy-3-methyldodec-1-en-4-ol
SMILESC=C[C@H](C)[C@H](O)CCCCCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H40O2Si/c1-8-17(2)18(20)15-13-11-9-10-12-14-16-21-22(6,7)19(3,4)5/h8,17-18,20H,1,9-16H2,2-7H3/t17-,18+/m0/s1
InChIKeyUPBAEAOSDUBHAM-ZWKOTPCHSA-N
MW328.61 g/mol
LogP5.92
Rot. Bonds12

About (3S,4R)-12-[tert-butyl(dimethyl)silyl]oxy-3-methyldodec-1-en-4-ol

(3S,4R)-12-[tert-butyl(dimethyl)silyl]oxy-3-methyldodec-1-en-4-ol (PubChem CID 162410780) has the molecular formula C19H40O2Si and a molecular weight of 328.61 g/mol. Its IUPAC name is (3S,4R)-12-[tert-butyl(dimethyl)silyl]oxy-3-methyldodec-1-en-4-ol.

Molecular Properties

Compound Name(3S,4R)-12-[tert-butyl(dimethyl)silyl]oxy-3-methyldodec-1-en-4-ol
PubChem CID162410780
Molecular FormulaC19H40O2Si
Molecular Weight328.61 g/mol
Exact Mass328.28
IUPAC Name(3S,4R)-12-[tert-butyl(dimethyl)silyl]oxy-3-methyldodec-1-en-4-ol
SMILESC=C[C@H](C)[C@H](O)CCCCCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H40O2Si/c1-8-17(2)18(20)15-13-11-9-10-12-14-16-21-22(6,7)19(3,4)5/h8,17-18,20H,1,9-16H2,2-7H3/t17-,18+/m0/s1
InChIKeyUPBAEAOSDUBHAM-ZWKOTPCHSA-N
XLogP5.92
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.61
LogP ≤ 55.92
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 (3S,4R)-12-[tert-butyl(dimethyl)silyl]oxy-3-methyldodec-1-en-4-ol?
The IUPAC name of (3S,4R)-12-[tert-butyl(dimethyl)silyl]oxy-3-methyldodec-1-en-4-ol (CID 162410780) is (3S,4R)-12-[tert-butyl(dimethyl)silyl]oxy-3-methyldodec-1-en-4-ol.
What is the SMILES notation for (3S,4R)-12-[tert-butyl(dimethyl)silyl]oxy-3-methyldodec-1-en-4-ol?
The canonical SMILES for (3S,4R)-12-[tert-butyl(dimethyl)silyl]oxy-3-methyldodec-1-en-4-ol is C=C[C@H](C)[C@H](O)CCCCCCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4R)-12-[tert-butyl(dimethyl)silyl]oxy-3-methyldodec-1-en-4-ol?
The InChIKey is UPBAEAOSDUBHAM-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H40O2Si/c1-8-17(2)18(20)15-13-11-9-10-12-14-16-21-22(6,7)19(3,4)5/h8,17-18,20H,1,9-16H2,2-7H3/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-12-[tert-butyl(dimethyl)silyl]oxy-3-methyldodec-1-en-4-ol?
(3S,4R)-12-[tert-butyl(dimethyl)silyl]oxy-3-methyldodec-1-en-4-ol has a molecular weight of 328.61 g/mol, XLogP of 5.92, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-12-[tert-butyl(dimethyl)silyl]oxy-3-methyldodec-1-en-4-ol is sourced from PubChem (CID 162410780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).