3-methyl-5-[methyl(diphenyl)silyl]tridec-1-en-4-one

C27H38OSi — CID 134900912

IUPAC3-methyl-5-[methyl(diphenyl)silyl]tridec-1-en-4-one
SMILESC=CC(C)C(=O)C(CCCCCCCC)[Si](C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H38OSi/c1-5-7-8-9-10-17-22-26(27(28)23(3)6-2)29(4,24-18-13-11-14-19-24)25-20-15-12-16-21-25/h6,11-16,18-21,23,26H,2,5,7-10,17,22H2,1,3-4H3
InChIKeyYPZABNOEMFCVLF-UHFFFAOYSA-N
MW406.69 g/mol
LogP6.39
Rot. Bonds13

About 3-methyl-5-[methyl(diphenyl)silyl]tridec-1-en-4-one

3-methyl-5-[methyl(diphenyl)silyl]tridec-1-en-4-one (PubChem CID 134900912) has the molecular formula C27H38OSi and a molecular weight of 406.69 g/mol. Its IUPAC name is 3-methyl-5-[methyl(diphenyl)silyl]tridec-1-en-4-one.

Molecular Properties

Compound Name3-methyl-5-[methyl(diphenyl)silyl]tridec-1-en-4-one
PubChem CID134900912
Molecular FormulaC27H38OSi
Molecular Weight406.69 g/mol
Exact Mass406.27
IUPAC Name3-methyl-5-[methyl(diphenyl)silyl]tridec-1-en-4-one
SMILESC=CC(C)C(=O)C(CCCCCCCC)[Si](C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H38OSi/c1-5-7-8-9-10-17-22-26(27(28)23(3)6-2)29(4,24-18-13-11-14-19-24)25-20-15-12-16-21-25/h6,11-16,18-21,23,26H,2,5,7-10,17,22H2,1,3-4H3
InChIKeyYPZABNOEMFCVLF-UHFFFAOYSA-N
XLogP6.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.69
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(3S,4R)-3-(N-phenylanilino)undec-1-en-4-ol
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4-ethenyl-2-methyloctadecan-3-one
CID 142756514
N'-(3-methylnon-1-en-4-yl)benzohydrazide
CID 12032198
1,1'-biphenyl;2-methyloctanoate
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2-ethenyltetradecylbenzene
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[(3R)-3-methyl-1-phenyldec-1-enyl]benzene
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[methyl(diphenyl)silyl]tridec-1-en-4-one?
The IUPAC name of 3-methyl-5-[methyl(diphenyl)silyl]tridec-1-en-4-one (CID 134900912) is 3-methyl-5-[methyl(diphenyl)silyl]tridec-1-en-4-one.
What is the SMILES notation for 3-methyl-5-[methyl(diphenyl)silyl]tridec-1-en-4-one?
The canonical SMILES for 3-methyl-5-[methyl(diphenyl)silyl]tridec-1-en-4-one is C=CC(C)C(=O)C(CCCCCCCC)[Si](C)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-methyl-5-[methyl(diphenyl)silyl]tridec-1-en-4-one?
The InChIKey is YPZABNOEMFCVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38OSi/c1-5-7-8-9-10-17-22-26(27(28)23(3)6-2)29(4,24-18-13-11-14-19-24)25-20-15-12-16-21-25/h6,11-16,18-21,23,26H,2,5,7-10,17,22H2,1,3-4H3.
What are the key properties of 3-methyl-5-[methyl(diphenyl)silyl]tridec-1-en-4-one?
3-methyl-5-[methyl(diphenyl)silyl]tridec-1-en-4-one has a molecular weight of 406.69 g/mol, XLogP of 6.39, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[methyl(diphenyl)silyl]tridec-1-en-4-one is sourced from PubChem (CID 134900912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).