3-hydroxy-2-methylidene-7-phenyl-1-tributylsilylhept-4-en-1-one

C26H42O2Si — CID 139609808

IUPAC3-hydroxy-2-methylidene-7-phenyl-1-tributylsilylhept-4-en-1-one
SMILESC=C(C(=O)[Si](CCCC)(CCCC)CCCC)C(O)C=CCCc1ccccc1
InChIInChI=1S/C26H42O2Si/c1-5-8-20-29(21-9-6-2,22-10-7-3)26(28)23(4)25(27)19-15-14-18-24-16-12-11-13-17-24/h11-13,15-17,19,25,27H,4-10,14,18,20-22H2,1-3H3
InChIKeyYLUQBEXTDBCKLT-UHFFFAOYSA-N
MW414.71 g/mol
LogP7.05
Rot. Bonds16

About 3-hydroxy-2-methylidene-7-phenyl-1-tributylsilylhept-4-en-1-one

3-hydroxy-2-methylidene-7-phenyl-1-tributylsilylhept-4-en-1-one (PubChem CID 139609808) has the molecular formula C26H42O2Si and a molecular weight of 414.71 g/mol. Its IUPAC name is 3-hydroxy-2-methylidene-7-phenyl-1-tributylsilylhept-4-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-methylidene-7-phenyl-1-tributylsilylhept-4-en-1-one
PubChem CID139609808
Molecular FormulaC26H42O2Si
Molecular Weight414.71 g/mol
Exact Mass414.30
IUPAC Name3-hydroxy-2-methylidene-7-phenyl-1-tributylsilylhept-4-en-1-one
SMILESC=C(C(=O)[Si](CCCC)(CCCC)CCCC)C(O)C=CCCc1ccccc1
InChIInChI=1S/C26H42O2Si/c1-5-8-20-29(21-9-6-2,22-10-7-3)26(28)23(4)25(27)19-15-14-18-24-16-12-11-13-17-24/h11-13,15-17,19,25,27H,4-10,14,18,20-22H2,1-3H3
InChIKeyYLUQBEXTDBCKLT-UHFFFAOYSA-N
XLogP7.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.71
LogP ≤ 57.05
H-Bond Donors ≤ 51
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

3-hydroxy-2-methylidene-5-phenyl-1-tributylsilylpent-4-en-1-one
CID 139609799
(2R)-2-hydroxy-6-phenylhex-3-enoic acid
CID 67831587
3-[(E)-6-phenylhex-3-en-2-yl]pentane-2,4-dione
CID 122393603
[(Z)-5-methylhex-3-enyl]benzene
CID 13403768
butylbenzene;carbonic acid
CID 158278492
(Z)-2-methyl-7-phenylhept-4-en-3-one
CID 101116591
carbonic acid;pentylbenzene
CID 157127683
[(E)-6-methylidene-5-propan-2-ylidenehexadec-3-enyl]benzene
CID 132537126
methyl (E,2S)-2-benzyl-6-phenylhex-3-enoate
CID 102176884
[(Z)-5,5-dimethoxypent-3-enyl]benzene
CID 102219154
(E,1S,2R)-1-phenyloct-3-ene-1,2-diol
CID 101054881
7-phenyl-N-propylhepta-2,4-dienamide
CID 123644978

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methylidene-7-phenyl-1-tributylsilylhept-4-en-1-one?
The IUPAC name of 3-hydroxy-2-methylidene-7-phenyl-1-tributylsilylhept-4-en-1-one (CID 139609808) is 3-hydroxy-2-methylidene-7-phenyl-1-tributylsilylhept-4-en-1-one.
What is the SMILES notation for 3-hydroxy-2-methylidene-7-phenyl-1-tributylsilylhept-4-en-1-one?
The canonical SMILES for 3-hydroxy-2-methylidene-7-phenyl-1-tributylsilylhept-4-en-1-one is C=C(C(=O)[Si](CCCC)(CCCC)CCCC)C(O)C=CCCc1ccccc1.
What is the InChIKey of 3-hydroxy-2-methylidene-7-phenyl-1-tributylsilylhept-4-en-1-one?
The InChIKey is YLUQBEXTDBCKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O2Si/c1-5-8-20-29(21-9-6-2,22-10-7-3)26(28)23(4)25(27)19-15-14-18-24-16-12-11-13-17-24/h11-13,15-17,19,25,27H,4-10,14,18,20-22H2,1-3H3.
What are the key properties of 3-hydroxy-2-methylidene-7-phenyl-1-tributylsilylhept-4-en-1-one?
3-hydroxy-2-methylidene-7-phenyl-1-tributylsilylhept-4-en-1-one has a molecular weight of 414.71 g/mol, XLogP of 7.05, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methylidene-7-phenyl-1-tributylsilylhept-4-en-1-one is sourced from PubChem (CID 139609808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).