(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]octa-1,7-dien-3-one

C15H28O2Si — CID 52912612

IUPAC(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]octa-1,7-dien-3-one
SMILESC=CC[C@H](CO[Si](C)(C)C(C)(C)C)CC(=O)C=C
InChIInChI=1S/C15H28O2Si/c1-8-10-13(11-14(16)9-2)12-17-18(6,7)15(3,4)5/h8-9,13H,1-2,10-12H2,3-7H3/t13-/m0/s1
InChIKeyXHEMGSJWXGPOBG-ZDUSSCGKSA-N
MW268.47 g/mol
LogP4.35
Rot. Bonds8

About (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]octa-1,7-dien-3-one

(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]octa-1,7-dien-3-one (PubChem CID 52912612) has the molecular formula C15H28O2Si and a molecular weight of 268.47 g/mol. Its IUPAC name is (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]octa-1,7-dien-3-one.

Molecular Properties

Compound Name(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]octa-1,7-dien-3-one
PubChem CID52912612
Molecular FormulaC15H28O2Si
Molecular Weight268.47 g/mol
Exact Mass268.19
IUPAC Name(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]octa-1,7-dien-3-one
SMILESC=CC[C@H](CO[Si](C)(C)C(C)(C)C)CC(=O)C=C
InChIInChI=1S/C15H28O2Si/c1-8-10-13(11-14(16)9-2)12-17-18(6,7)15(3,4)5/h8-9,13H,1-2,10-12H2,3-7H3/t13-/m0/s1
InChIKeyXHEMGSJWXGPOBG-ZDUSSCGKSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-2-en-1-one
CID 12052560
6-[(Tert-butyldimethylsilyl)oxy]hex-1-en-3-one
CID 14891413
(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclohex-2-en-1-one
CID 17752397
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-2-en-1-one
CID 24814599
(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-3-one
CID 51002595
(3R)-3-methyl-3-[2-tri(propan-2-yl)silyloxyethyl]hept-6-en-2-one
CID 134848006
(3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhept-6-en-2-one
CID 134857529
(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhept-6-en-2-one
CID 134970294
(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloct-7-en-2-one
CID 154718743
(4R,5S)-5-ethenyl-4-triethylsilyloxycyclohex-2-en-1-one
CID 164665587
3-[(3S)-5-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]pentane-2,4-dione
CID 176427563
(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloct-7-en-2-one
CID 58420718

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]octa-1,7-dien-3-one?
The IUPAC name of (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]octa-1,7-dien-3-one (CID 52912612) is (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]octa-1,7-dien-3-one.
What is the SMILES notation for (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]octa-1,7-dien-3-one?
The canonical SMILES for (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]octa-1,7-dien-3-one is C=CC[C@H](CO[Si](C)(C)C(C)(C)C)CC(=O)C=C.
What is the InChIKey of (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]octa-1,7-dien-3-one?
The InChIKey is XHEMGSJWXGPOBG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H28O2Si/c1-8-10-13(11-14(16)9-2)12-17-18(6,7)15(3,4)5/h8-9,13H,1-2,10-12H2,3-7H3/t13-/m0/s1.
What are the key properties of (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]octa-1,7-dien-3-one?
(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]octa-1,7-dien-3-one has a molecular weight of 268.47 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]octa-1,7-dien-3-one is sourced from PubChem (CID 52912612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).