[6-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-yl] acetate

C14H29NO5Si — CID 11580562

IUPAC[6-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-yl] acetate
SMILESCC(=O)OC(CCCO[Si](C)(C)C(C)(C)C)C(C)[N+](=O)[O-]
InChIInChI=1S/C14H29NO5Si/c1-11(15(17)18)13(20-12(2)16)9-8-10-19-21(6,7)14(3,4)5/h11,13H,8-10H2,1-7H3
InChIKeyUHWLWLHAHCNDIR-UHFFFAOYSA-N
MW319.47 g/mol
LogP3.39
Rot. Bonds8

About [6-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-yl] acetate

[6-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-yl] acetate (PubChem CID 11580562) has the molecular formula C14H29NO5Si and a molecular weight of 319.47 g/mol. Its IUPAC name is [6-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-yl] acetate.

Molecular Properties

Compound Name[6-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-yl] acetate
PubChem CID11580562
Molecular FormulaC14H29NO5Si
Molecular Weight319.47 g/mol
Exact Mass319.18
IUPAC Name[6-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-yl] acetate
SMILESCC(=O)OC(CCCO[Si](C)(C)C(C)(C)C)C(C)[N+](=O)[O-]
InChIInChI=1S/C14H29NO5Si/c1-11(15(17)18)13(20-12(2)16)9-8-10-19-21(6,7)14(3,4)5/h11,13H,8-10H2,1-7H3
InChIKeyUHWLWLHAHCNDIR-UHFFFAOYSA-N
XLogP3.39
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S)-3-bromo-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] acetate
CID 23254785
[6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhexan-2-yl] acetate
CID 102354775
[(Z,5S,6S)-6-acetyloxy-12-[tert-butyl(dimethyl)silyl]oxydodec-7-en-5-yl] acetate
CID 10573856
[(6S)-16-[tert-butyl(dimethyl)silyl]oxyhexadecan-6-yl] acetate
CID 10669508
(4R)-8-[tert-butyl(dimethyl)silyl]oxy-4-methyloctan-2-one
CID 11380277
7-[tert-butyl(dimethyl)silyl]oxyheptyl acetate
CID 102305322
2-amino-5-[tert-butyl(dimethyl)silyl]oxypentanoic acid
CID 175131179
6-[tert-butyl(dimethyl)silyl]oxy-2-fluorohexanoic acid
CID 19776884
(2S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentan-2-ol
CID 163365178
5-[tert-butyl(dimethyl)silyl]oxypentane-2,3-dione
CID 59850474
acetic acid;6-[tert-butyl(dimethyl)silyl]oxyhexan-1-ol
CID 71376160
1-amino-5-[tert-butyl(dimethyl)silyl]oxypentan-2-ol
CID 101445135

Frequently Asked Questions

What is the IUPAC name of [6-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-yl] acetate?
The IUPAC name of [6-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-yl] acetate (CID 11580562) is [6-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-yl] acetate.
What is the SMILES notation for [6-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-yl] acetate?
The canonical SMILES for [6-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-yl] acetate is CC(=O)OC(CCCO[Si](C)(C)C(C)(C)C)C(C)[N+](=O)[O-].
What is the InChIKey of [6-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-yl] acetate?
The InChIKey is UHWLWLHAHCNDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO5Si/c1-11(15(17)18)13(20-12(2)16)9-8-10-19-21(6,7)14(3,4)5/h11,13H,8-10H2,1-7H3.
What are the key properties of [6-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-yl] acetate?
[6-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-yl] acetate has a molecular weight of 319.47 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-yl] acetate is sourced from PubChem (CID 11580562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).