1,5-bis[5-[butyl(dimethyl)silyl]oxy-2-methyl-1,3-thiazol-4-yl]pentadeca-10,14-dien-1-one

C35H60N2O3S2Si2 — CID 91460624

IUPAC1,5-bis[5-[butyl(dimethyl)silyl]oxy-2-methyl-1,3-thiazol-4-yl]pentadeca-10,14-dien-1-one
SMILESC=CCCC=CCCCCC(CCCC(=O)c1nc(C)sc1O[Si](C)(C)CCCC)c1nc(C)sc1O[Si](C)(C)CCCC
InChIInChI=1S/C35H60N2O3S2Si2/c1-10-13-16-17-18-19-20-21-23-30(32-34(41-28(4)36-32)39-43(6,7)26-14-11-2)24-22-25-31(38)33-35(42-29(5)37-33)40-44(8,9)27-15-12-3/h10,17-18,30H,1,11-16,19-27H2,2-9H3
InChIKeyQUNRRBDSPUDRCB-UHFFFAOYSA-N
MW677.18 g/mol
LogP12.20
Rot. Bonds24

About 1,5-bis[5-[butyl(dimethyl)silyl]oxy-2-methyl-1,3-thiazol-4-yl]pentadeca-10,14-dien-1-one

1,5-bis[5-[butyl(dimethyl)silyl]oxy-2-methyl-1,3-thiazol-4-yl]pentadeca-10,14-dien-1-one (PubChem CID 91460624) has the molecular formula C35H60N2O3S2Si2 and a molecular weight of 677.18 g/mol. Its IUPAC name is 1,5-bis[5-[butyl(dimethyl)silyl]oxy-2-methyl-1,3-thiazol-4-yl]pentadeca-10,14-dien-1-one.

Molecular Properties

Compound Name1,5-bis[5-[butyl(dimethyl)silyl]oxy-2-methyl-1,3-thiazol-4-yl]pentadeca-10,14-dien-1-one
PubChem CID91460624
Molecular FormulaC35H60N2O3S2Si2
Molecular Weight677.18 g/mol
Exact Mass676.36
IUPAC Name1,5-bis[5-[butyl(dimethyl)silyl]oxy-2-methyl-1,3-thiazol-4-yl]pentadeca-10,14-dien-1-one
SMILESC=CCCC=CCCCCC(CCCC(=O)c1nc(C)sc1O[Si](C)(C)CCCC)c1nc(C)sc1O[Si](C)(C)CCCC
InChIInChI=1S/C35H60N2O3S2Si2/c1-10-13-16-17-18-19-20-21-23-30(32-34(41-28(4)36-32)39-43(6,7)26-14-11-2)24-22-25-31(38)33-35(42-29(5)37-33)40-44(8,9)27-15-12-3/h10,17-18,30H,1,11-16,19-27H2,2-9H3
InChIKeyQUNRRBDSPUDRCB-UHFFFAOYSA-N
XLogP12.20
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.18
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

5-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dienamide
CID 91382848
acetic acid;(5Z)-dodeca-1,5-diene
CID 174529937
2-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dienoic acid
CID 139935820
7-pyridin-3-ylheptadeca-12,16-dien-5-one
CID 57041708
pentadeca-1,5,9-triene
CID 174048710
[butyl(dimethyl)silyl] acetate
CID 22926546
acetic acid;(8Z)-tetradeca-1,8-diene
CID 175396356
hexadeca-1,7,11-triene
CID 174048514
ethyl 2-ethyloct-7-enoate
CID 175101308
ethyl 15-[butyl(dimethyl)silyl]oxypentadec-5-enoate
CID 89405896
1,2-dihydroxyhenicos-12-en-3-yl acetate
CID 173087659
(Z)-3-hex-5-enyldodec-5-enoic acid
CID 88654309

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[5-[butyl(dimethyl)silyl]oxy-2-methyl-1,3-thiazol-4-yl]pentadeca-10,14-dien-1-one?
The IUPAC name of 1,5-bis[5-[butyl(dimethyl)silyl]oxy-2-methyl-1,3-thiazol-4-yl]pentadeca-10,14-dien-1-one (CID 91460624) is 1,5-bis[5-[butyl(dimethyl)silyl]oxy-2-methyl-1,3-thiazol-4-yl]pentadeca-10,14-dien-1-one.
What is the SMILES notation for 1,5-bis[5-[butyl(dimethyl)silyl]oxy-2-methyl-1,3-thiazol-4-yl]pentadeca-10,14-dien-1-one?
The canonical SMILES for 1,5-bis[5-[butyl(dimethyl)silyl]oxy-2-methyl-1,3-thiazol-4-yl]pentadeca-10,14-dien-1-one is C=CCCC=CCCCCC(CCCC(=O)c1nc(C)sc1O[Si](C)(C)CCCC)c1nc(C)sc1O[Si](C)(C)CCCC.
What is the InChIKey of 1,5-bis[5-[butyl(dimethyl)silyl]oxy-2-methyl-1,3-thiazol-4-yl]pentadeca-10,14-dien-1-one?
The InChIKey is QUNRRBDSPUDRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60N2O3S2Si2/c1-10-13-16-17-18-19-20-21-23-30(32-34(41-28(4)36-32)39-43(6,7)26-14-11-2)24-22-25-31(38)33-35(42-29(5)37-33)40-44(8,9)27-15-12-3/h10,17-18,30H,1,11-16,19-27H2,2-9H3.
What are the key properties of 1,5-bis[5-[butyl(dimethyl)silyl]oxy-2-methyl-1,3-thiazol-4-yl]pentadeca-10,14-dien-1-one?
1,5-bis[5-[butyl(dimethyl)silyl]oxy-2-methyl-1,3-thiazol-4-yl]pentadeca-10,14-dien-1-one has a molecular weight of 677.18 g/mol, XLogP of 12.20, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[5-[butyl(dimethyl)silyl]oxy-2-methyl-1,3-thiazol-4-yl]pentadeca-10,14-dien-1-one is sourced from PubChem (CID 91460624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).