(E,3S)-6-bromo-3-tri(propan-2-yl)silyloxyhept-5-en-2-one

C16H31BrO2Si — CID 146162998

IUPAC(E,3S)-6-bromo-3-tri(propan-2-yl)silyloxyhept-5-en-2-one
SMILESCC(=O)[C@H](C/C=C(\C)Br)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C16H31BrO2Si/c1-11(2)20(12(3)4,13(5)6)19-16(15(8)18)10-9-14(7)17/h9,11-13,16H,10H2,1-8H3/b14-9+/t16-/m0/s1
InChIKeyRVMRZYUUXCBCBW-IDJPSDCMSA-N
MW363.41 g/mol
LogP5.82
Rot. Bonds8

About (E,3S)-6-bromo-3-tri(propan-2-yl)silyloxyhept-5-en-2-one

(E,3S)-6-bromo-3-tri(propan-2-yl)silyloxyhept-5-en-2-one (PubChem CID 146162998) has the molecular formula C16H31BrO2Si and a molecular weight of 363.41 g/mol. Its IUPAC name is (E,3S)-6-bromo-3-tri(propan-2-yl)silyloxyhept-5-en-2-one.

Molecular Properties

Compound Name(E,3S)-6-bromo-3-tri(propan-2-yl)silyloxyhept-5-en-2-one
PubChem CID146162998
Molecular FormulaC16H31BrO2Si
Molecular Weight363.41 g/mol
Exact Mass362.13
IUPAC Name(E,3S)-6-bromo-3-tri(propan-2-yl)silyloxyhept-5-en-2-one
SMILESCC(=O)[C@H](C/C=C(\C)Br)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C16H31BrO2Si/c1-11(2)20(12(3)4,13(5)6)19-16(15(8)18)10-9-14(7)17/h9,11-13,16H,10H2,1-8H3/b14-9+/t16-/m0/s1
InChIKeyRVMRZYUUXCBCBW-IDJPSDCMSA-N
XLogP5.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.41
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(E,2S)-5-bromo-2-tri(propan-2-yl)silyloxyhex-4-enal
CID 146162786
(S,Z)-3-((tert-butyl)dimethylsiloxy)-6-methylnona-5,8-dien-2-one
CID 45258940
3-[Tert-butyl(dimethyl)silyl]oxy-6-methylnona-5,8-dien-2-one
CID 75104680
(3S,5Z)-6-methyl-3-triethylsilyloxynona-5,8-dien-2-one
CID 88274403
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnona-5,8-dien-2-one
CID 91251173
(Z)-6-bromo-8-[tert-butyl(dimethyl)silyl]oxynon-5-en-2-one
CID 11759859
(3S,5Z)-1-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnona-5,8-dien-2-one
CID 102255139

Frequently Asked Questions

What is the IUPAC name of (E,3S)-6-bromo-3-tri(propan-2-yl)silyloxyhept-5-en-2-one?
The IUPAC name of (E,3S)-6-bromo-3-tri(propan-2-yl)silyloxyhept-5-en-2-one (CID 146162998) is (E,3S)-6-bromo-3-tri(propan-2-yl)silyloxyhept-5-en-2-one.
What is the SMILES notation for (E,3S)-6-bromo-3-tri(propan-2-yl)silyloxyhept-5-en-2-one?
The canonical SMILES for (E,3S)-6-bromo-3-tri(propan-2-yl)silyloxyhept-5-en-2-one is CC(=O)[C@H](C/C=C(\C)Br)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (E,3S)-6-bromo-3-tri(propan-2-yl)silyloxyhept-5-en-2-one?
The InChIKey is RVMRZYUUXCBCBW-IDJPSDCMSA-N. The full InChI is InChI=1S/C16H31BrO2Si/c1-11(2)20(12(3)4,13(5)6)19-16(15(8)18)10-9-14(7)17/h9,11-13,16H,10H2,1-8H3/b14-9+/t16-/m0/s1.
What are the key properties of (E,3S)-6-bromo-3-tri(propan-2-yl)silyloxyhept-5-en-2-one?
(E,3S)-6-bromo-3-tri(propan-2-yl)silyloxyhept-5-en-2-one has a molecular weight of 363.41 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-6-bromo-3-tri(propan-2-yl)silyloxyhept-5-en-2-one is sourced from PubChem (CID 146162998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).