1-[(2S,4E,6S)-6-ethyl-4-(trimethylsilylmethylidene)oxan-2-yl]octan-2-one

C19H36O2Si — CID 11573385

IUPAC1-[(2S,4E,6S)-6-ethyl-4-(trimethylsilylmethylidene)oxan-2-yl]octan-2-one
SMILESCCCCCCC(=O)C[C@@H]1C/C(=C/[Si](C)(C)C)C[C@H](CC)O1
InChIInChI=1S/C19H36O2Si/c1-6-8-9-10-11-17(20)14-19-13-16(15-22(3,4)5)12-18(7-2)21-19/h15,18-19H,6-14H2,1-5H3/b16-15+/t18-,19-/m0/s1
InChIKeyKLWLHAJKZUNJHY-FLFATNBMSA-N
MW324.58 g/mol
LogP5.68
Rot. Bonds9

About 1-[(2S,4E,6S)-6-ethyl-4-(trimethylsilylmethylidene)oxan-2-yl]octan-2-one

1-[(2S,4E,6S)-6-ethyl-4-(trimethylsilylmethylidene)oxan-2-yl]octan-2-one (PubChem CID 11573385) has the molecular formula C19H36O2Si and a molecular weight of 324.58 g/mol. Its IUPAC name is 1-[(2S,4E,6S)-6-ethyl-4-(trimethylsilylmethylidene)oxan-2-yl]octan-2-one.

Molecular Properties

Compound Name1-[(2S,4E,6S)-6-ethyl-4-(trimethylsilylmethylidene)oxan-2-yl]octan-2-one
PubChem CID11573385
Molecular FormulaC19H36O2Si
Molecular Weight324.58 g/mol
Exact Mass324.25
IUPAC Name1-[(2S,4E,6S)-6-ethyl-4-(trimethylsilylmethylidene)oxan-2-yl]octan-2-one
SMILESCCCCCCC(=O)C[C@@H]1C/C(=C/[Si](C)(C)C)C[C@H](CC)O1
InChIInChI=1S/C19H36O2Si/c1-6-8-9-10-11-17(20)14-19-13-16(15-22(3,4)5)12-18(7-2)21-19/h15,18-19H,6-14H2,1-5H3/b16-15+/t18-,19-/m0/s1
InChIKeyKLWLHAJKZUNJHY-FLFATNBMSA-N
XLogP5.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.58
LogP ≤ 55.68
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'}

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Related Compounds

1-[(2S,4E,6S)-6-ethyl-4-(trimethylsilylmethylidene)oxan-2-yl]-3,3-dimethylbutan-2-one
CID 101774309
2-[(2R,4E,6S)-4-(iodomethylidene)-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]acetaldehyde
CID 138969157
(4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-8-methylidenedecan-2-one
CID 11151611
7-[Tert-butyl(dimethyl)silyl]oxy-5-methylidenedodecan-2-one
CID 50901531
methyl 6-[(2S,4Z,6R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(trimethylsilylmethylidene)oxan-2-yl]-5-oxohexanoate
CID 71489649
1-[(2S,4E,5S,6S)-5,6-dimethyl-4-(trimethylsilylmethylidene)oxan-2-yl]octan-2-one
CID 101774311
1-[(2S,6S)-6-ethyl-4-methylideneoxan-2-yl]octan-2-one
CID 101774315
2-Deuterio-2-tridec-1-en-2-yloxan-4-one
CID 102165561
2-Tridec-1-en-2-yloxan-4-one
CID 102165563
4-Methyl-1-(oxan-2-yl)pent-4-en-2-one
CID 104249634
4-Methylidene-1-(oxan-2-yl)hexan-2-one
CID 104249708
5-Methyl-1-(oxan-2-yl)hex-5-en-2-one
CID 114473726

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4E,6S)-6-ethyl-4-(trimethylsilylmethylidene)oxan-2-yl]octan-2-one?
The IUPAC name of 1-[(2S,4E,6S)-6-ethyl-4-(trimethylsilylmethylidene)oxan-2-yl]octan-2-one (CID 11573385) is 1-[(2S,4E,6S)-6-ethyl-4-(trimethylsilylmethylidene)oxan-2-yl]octan-2-one.
What is the SMILES notation for 1-[(2S,4E,6S)-6-ethyl-4-(trimethylsilylmethylidene)oxan-2-yl]octan-2-one?
The canonical SMILES for 1-[(2S,4E,6S)-6-ethyl-4-(trimethylsilylmethylidene)oxan-2-yl]octan-2-one is CCCCCCC(=O)C[C@@H]1C/C(=C/[Si](C)(C)C)C[C@H](CC)O1.
What is the InChIKey of 1-[(2S,4E,6S)-6-ethyl-4-(trimethylsilylmethylidene)oxan-2-yl]octan-2-one?
The InChIKey is KLWLHAJKZUNJHY-FLFATNBMSA-N. The full InChI is InChI=1S/C19H36O2Si/c1-6-8-9-10-11-17(20)14-19-13-16(15-22(3,4)5)12-18(7-2)21-19/h15,18-19H,6-14H2,1-5H3/b16-15+/t18-,19-/m0/s1.
What are the key properties of 1-[(2S,4E,6S)-6-ethyl-4-(trimethylsilylmethylidene)oxan-2-yl]octan-2-one?
1-[(2S,4E,6S)-6-ethyl-4-(trimethylsilylmethylidene)oxan-2-yl]octan-2-one has a molecular weight of 324.58 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4E,6S)-6-ethyl-4-(trimethylsilylmethylidene)oxan-2-yl]octan-2-one is sourced from PubChem (CID 11573385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).