7-[tert-butyl(dimethyl)silyl]oxy-5-methylidenedodecan-2-one

C19H38O2Si — CID 50901531

IUPAC7-[tert-butyl(dimethyl)silyl]oxy-5-methylidenedodecan-2-one
SMILESC=C(CCC(C)=O)CC(CCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H38O2Si/c1-9-10-11-12-18(15-16(2)13-14-17(3)20)21-22(7,8)19(4,5)6/h18H,2,9-15H2,1,3-8H3
InChIKeyZDRBQPCQRPSXGI-UHFFFAOYSA-N
MW326.60 g/mol
LogP6.27
Rot. Bonds11

About 7-[tert-butyl(dimethyl)silyl]oxy-5-methylidenedodecan-2-one

7-[tert-butyl(dimethyl)silyl]oxy-5-methylidenedodecan-2-one (PubChem CID 50901531) has the molecular formula C19H38O2Si and a molecular weight of 326.60 g/mol. Its IUPAC name is 7-[tert-butyl(dimethyl)silyl]oxy-5-methylidenedodecan-2-one.

Molecular Properties

Compound Name7-[tert-butyl(dimethyl)silyl]oxy-5-methylidenedodecan-2-one
PubChem CID50901531
Molecular FormulaC19H38O2Si
Molecular Weight326.60 g/mol
Exact Mass326.26
IUPAC Name7-[tert-butyl(dimethyl)silyl]oxy-5-methylidenedodecan-2-one
SMILESC=C(CCC(C)=O)CC(CCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H38O2Si/c1-9-10-11-12-18(15-16(2)13-14-17(3)20)21-22(7,8)19(4,5)6/h18H,2,9-15H2,1,3-8H3
InChIKeyZDRBQPCQRPSXGI-UHFFFAOYSA-N
XLogP6.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.60
LogP ≤ 56.27
H-Bond Donors ≤ 50
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

(E)-8-[tert-butyl(dimethyl)silyl]oxy-4-ethyltridec-3-en-7-one
CID 102321146
(10R)-10-hydroxy-12-(trimethylsilylmethyl)tridec-12-en-6-one
CID 134942392
(5R)-5-[tert-butyl(dimethyl)silyl]oxydec-9-en-3-one
CID 134966731
Methyl 10-methylidene-12-tri(propan-2-yloxy)silyldodecanoate
CID 176427899
5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidenecyclohexyl]pentan-2-one
CID 11012368
10-[Tert-butyl(dimethyl)silyl]oxyundec-1-en-6-one
CID 11324012
(12Z,15Z)-4-[tert-butyl(dimethyl)silyl]oxyhenicosa-12,15-dien-2-one
CID 89431987
(19Z,22R)-22-{[tert-butyl(dimethyl)silyl]oxy}octacos-19-en-11-one
CID 131749544
(E)-7-[diethyl(prop-1-en-2-yl)silyl]oxy-10-hydroxydec-9-en-2-one
CID 140328619
3-[Ethyl(dimethyl)silyl]oxy-2-methyldec-1-ene-1,9-dione
CID 140333683
2-Ethyl-4-trimethylsilyloxydec-1-ene-1,9-dione
CID 140333700
4-Trimethylsilyloxydec-1-ene-1,9-dione
CID 140333709

Frequently Asked Questions

What is the IUPAC name of 7-[tert-butyl(dimethyl)silyl]oxy-5-methylidenedodecan-2-one?
The IUPAC name of 7-[tert-butyl(dimethyl)silyl]oxy-5-methylidenedodecan-2-one (CID 50901531) is 7-[tert-butyl(dimethyl)silyl]oxy-5-methylidenedodecan-2-one.
What is the SMILES notation for 7-[tert-butyl(dimethyl)silyl]oxy-5-methylidenedodecan-2-one?
The canonical SMILES for 7-[tert-butyl(dimethyl)silyl]oxy-5-methylidenedodecan-2-one is C=C(CCC(C)=O)CC(CCCCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 7-[tert-butyl(dimethyl)silyl]oxy-5-methylidenedodecan-2-one?
The InChIKey is ZDRBQPCQRPSXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2Si/c1-9-10-11-12-18(15-16(2)13-14-17(3)20)21-22(7,8)19(4,5)6/h18H,2,9-15H2,1,3-8H3.
What are the key properties of 7-[tert-butyl(dimethyl)silyl]oxy-5-methylidenedodecan-2-one?
7-[tert-butyl(dimethyl)silyl]oxy-5-methylidenedodecan-2-one has a molecular weight of 326.60 g/mol, XLogP of 6.27, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[tert-butyl(dimethyl)silyl]oxy-5-methylidenedodecan-2-one is sourced from PubChem (CID 50901531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).