(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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Related Compounds

2-{[(Tert-butyldimethylsilyl)oxy]methyl}cyclohex-2-en-1-ol
CID 85788879
(Z,5S,6S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorododec-2-ene-1,5,6,7-tetrol
CID 135018190
(E)-1-(cyclohexen-1-yl)-3-trimethylsilylprop-2-en-1-ol
CID 12935867
(1S,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-propan-2-ylcyclohept-3-ene-1,2-diol
CID 12034957
(1S,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol
CID 53483241
(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxypentadec-1-en-5-ol
CID 134831056
(10S,11S,12Z,15Z)-henicosa-12,15-diene-10,11-diol
CID 11186396
(1S,2R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-propan-2-ylcyclohept-3-ene-1,2-diol
CID 11301047
(2E,5E)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-6,10-dimethylundeca-5,9-diene-1,3-diol
CID 11440071
(Z,2R,3R)-5-[tert-butyl(dimethyl)silyl]-2-[tert-butyl(dimethyl)silyl]oxyoctadec-4-ene-1,3-diol
CID 11455339
(1Z,9Z)-1-[tert-butyl(dimethyl)silyl]oxy-2-(trimethylsilylmethyl)dodeca-1,9-dien-4-ol
CID 12964922
(E)-3-trimethylsilyldodec-2-ene-1,4-diol
CID 13382778

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).