(E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhept-2-en-6-ynal

C13H22O2Si — CID 138967824

IUPAC(E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhept-2-en-6-ynal
SMILESC#C[C@H](C/C=C/C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H22O2Si/c1-7-12(10-8-9-11-14)15-16(5,6)13(2,3)4/h1,8-9,11-12H,10H2,2-6H3/b9-8+/t12-/m1/s1
InChIKeyCXGOUNDZUFALOO-IDVQTMNDSA-N
MW238.40 g/mol
LogP3.16
Rot. Bonds5

About (E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhept-2-en-6-ynal

(E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhept-2-en-6-ynal (PubChem CID 138967824) has the molecular formula C13H22O2Si and a molecular weight of 238.40 g/mol. Its IUPAC name is (E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhept-2-en-6-ynal.

Molecular Properties

Compound Name(E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhept-2-en-6-ynal
PubChem CID138967824
Molecular FormulaC13H22O2Si
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name(E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhept-2-en-6-ynal
SMILESC#C[C@H](C/C=C/C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H22O2Si/c1-7-12(10-8-9-11-14)15-16(5,6)13(2,3)4/h1,8-9,11-12H,10H2,2-6H3/b9-8+/t12-/m1/s1
InChIKeyCXGOUNDZUFALOO-IDVQTMNDSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enal
CID 11600961
(Z,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enal
CID 11206942
(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enal
CID 11380224
(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-enal
CID 102368687
Hex-2-enal, 5-(t-butylsilyloxy)-
CID 5371565
2-Pentenal, 5-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-, (2E)-
CID 54030944
(E)-9-(trimethylsilyl)nona-2-en-6,8-diynal
CID 58512617
(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enal
CID 71534175
9-Trimethylsilylnon-2-en-6,8-diynal
CID 76808617
6-[Tert-butyl(dimethyl)silyl]oxyhept-3-en-2-one
CID 139985476
(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enal
CID 10355791
(Z)-8-[tert-butyl(dimethyl)silyl]oxyoct-5-en-2-yn-4-one
CID 10399988

Frequently Asked Questions

What is the IUPAC name of (E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhept-2-en-6-ynal?
The IUPAC name of (E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhept-2-en-6-ynal (CID 138967824) is (E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhept-2-en-6-ynal.
What is the SMILES notation for (E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhept-2-en-6-ynal?
The canonical SMILES for (E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhept-2-en-6-ynal is C#C[C@H](C/C=C/C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhept-2-en-6-ynal?
The InChIKey is CXGOUNDZUFALOO-IDVQTMNDSA-N. The full InChI is InChI=1S/C13H22O2Si/c1-7-12(10-8-9-11-14)15-16(5,6)13(2,3)4/h1,8-9,11-12H,10H2,2-6H3/b9-8+/t12-/m1/s1.
What are the key properties of (E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhept-2-en-6-ynal?
(E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhept-2-en-6-ynal has a molecular weight of 238.40 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhept-2-en-6-ynal is sourced from PubChem (CID 138967824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).