(3E)-1-[tert-butyl(dimethyl)silyl]oxy-3-hexylnona-3,8-dien-2-ol

C21H42O2Si — CID 101365455

IUPAC(3E)-1-[tert-butyl(dimethyl)silyl]oxy-3-hexylnona-3,8-dien-2-ol
SMILESC=CCCC/C=C(\CCCCCC)C(O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O2Si/c1-8-10-12-14-16-19(17-15-13-11-9-2)20(22)18-23-24(6,7)21(3,4)5/h8,16,20,22H,1,9-15,17-18H2,2-7H3/b19-16+
InChIKeyGFLOBCFZEMYVJI-KNTRCKAVSA-N
MW354.65 g/mol
LogP6.62
Rot. Bonds13

About (3E)-1-[tert-butyl(dimethyl)silyl]oxy-3-hexylnona-3,8-dien-2-ol

(3E)-1-[tert-butyl(dimethyl)silyl]oxy-3-hexylnona-3,8-dien-2-ol (PubChem CID 101365455) has the molecular formula C21H42O2Si and a molecular weight of 354.65 g/mol. Its IUPAC name is (3E)-1-[tert-butyl(dimethyl)silyl]oxy-3-hexylnona-3,8-dien-2-ol.

Molecular Properties

Compound Name(3E)-1-[tert-butyl(dimethyl)silyl]oxy-3-hexylnona-3,8-dien-2-ol
PubChem CID101365455
Molecular FormulaC21H42O2Si
Molecular Weight354.65 g/mol
Exact Mass354.30
IUPAC Name(3E)-1-[tert-butyl(dimethyl)silyl]oxy-3-hexylnona-3,8-dien-2-ol
SMILESC=CCCC/C=C(\CCCCCC)C(O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O2Si/c1-8-10-12-14-16-19(17-15-13-11-9-2)20(22)18-23-24(6,7)21(3,4)5/h8,16,20,22H,1,9-15,17-18H2,2-7H3/b19-16+
InChIKeyGFLOBCFZEMYVJI-KNTRCKAVSA-N
XLogP6.62
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.65
LogP ≤ 56.62
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 (3E)-1-[tert-butyl(dimethyl)silyl]oxy-3-hexylnona-3,8-dien-2-ol?
The IUPAC name of (3E)-1-[tert-butyl(dimethyl)silyl]oxy-3-hexylnona-3,8-dien-2-ol (CID 101365455) is (3E)-1-[tert-butyl(dimethyl)silyl]oxy-3-hexylnona-3,8-dien-2-ol.
What is the SMILES notation for (3E)-1-[tert-butyl(dimethyl)silyl]oxy-3-hexylnona-3,8-dien-2-ol?
The canonical SMILES for (3E)-1-[tert-butyl(dimethyl)silyl]oxy-3-hexylnona-3,8-dien-2-ol is C=CCCC/C=C(\CCCCCC)C(O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3E)-1-[tert-butyl(dimethyl)silyl]oxy-3-hexylnona-3,8-dien-2-ol?
The InChIKey is GFLOBCFZEMYVJI-KNTRCKAVSA-N. The full InChI is InChI=1S/C21H42O2Si/c1-8-10-12-14-16-19(17-15-13-11-9-2)20(22)18-23-24(6,7)21(3,4)5/h8,16,20,22H,1,9-15,17-18H2,2-7H3/b19-16+.
What are the key properties of (3E)-1-[tert-butyl(dimethyl)silyl]oxy-3-hexylnona-3,8-dien-2-ol?
(3E)-1-[tert-butyl(dimethyl)silyl]oxy-3-hexylnona-3,8-dien-2-ol has a molecular weight of 354.65 g/mol, XLogP of 6.62, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[tert-butyl(dimethyl)silyl]oxy-3-hexylnona-3,8-dien-2-ol is sourced from PubChem (CID 101365455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).