(3E,5E,7E)-1-(4-decylphenyl)-8-trimethylsilylocta-3,5,7-trien-2-one

C27H42OSi — CID 10692950

IUPAC(3E,5E,7E)-1-(4-decylphenyl)-8-trimethylsilylocta-3,5,7-trien-2-one
SMILESCCCCCCCCCCc1ccc(CC(=O)/C=C/C=C/C=C/[Si](C)(C)C)cc1
InChIInChI=1S/C27H42OSi/c1-5-6-7-8-9-10-11-14-17-25-19-21-26(22-20-25)24-27(28)18-15-12-13-16-23-29(2,3)4/h12-13,15-16,18-23H,5-11,14,17,24H2,1-4H3/b13-12+,18-15+,23-16+
InChIKeyDZZTWRJPQIBPHP-QENXVXHPSA-N
MW410.72 g/mol
LogP8.03
Rot. Bonds15

About (3E,5E,7E)-1-(4-decylphenyl)-8-trimethylsilylocta-3,5,7-trien-2-one

(3E,5E,7E)-1-(4-decylphenyl)-8-trimethylsilylocta-3,5,7-trien-2-one (PubChem CID 10692950) has the molecular formula C27H42OSi and a molecular weight of 410.72 g/mol. Its IUPAC name is (3E,5E,7E)-1-(4-decylphenyl)-8-trimethylsilylocta-3,5,7-trien-2-one.

Molecular Properties

Compound Name(3E,5E,7E)-1-(4-decylphenyl)-8-trimethylsilylocta-3,5,7-trien-2-one
PubChem CID10692950
Molecular FormulaC27H42OSi
Molecular Weight410.72 g/mol
Exact Mass410.30
IUPAC Name(3E,5E,7E)-1-(4-decylphenyl)-8-trimethylsilylocta-3,5,7-trien-2-one
SMILESCCCCCCCCCCc1ccc(CC(=O)/C=C/C=C/C=C/[Si](C)(C)C)cc1
InChIInChI=1S/C27H42OSi/c1-5-6-7-8-9-10-11-14-17-25-19-21-26(22-20-25)24-27(28)18-15-12-13-16-23-29(2,3)4/h12-13,15-16,18-23H,5-11,14,17,24H2,1-4H3/b13-12+,18-15+,23-16+
InChIKeyDZZTWRJPQIBPHP-QENXVXHPSA-N
XLogP8.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.72
LogP ≤ 58.03
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E)-1-(4-decylphenyl)-8-trimethylsilylocta-3,5,7-trien-2-one?
The IUPAC name of (3E,5E,7E)-1-(4-decylphenyl)-8-trimethylsilylocta-3,5,7-trien-2-one (CID 10692950) is (3E,5E,7E)-1-(4-decylphenyl)-8-trimethylsilylocta-3,5,7-trien-2-one.
What is the SMILES notation for (3E,5E,7E)-1-(4-decylphenyl)-8-trimethylsilylocta-3,5,7-trien-2-one?
The canonical SMILES for (3E,5E,7E)-1-(4-decylphenyl)-8-trimethylsilylocta-3,5,7-trien-2-one is CCCCCCCCCCc1ccc(CC(=O)/C=C/C=C/C=C/[Si](C)(C)C)cc1.
What is the InChIKey of (3E,5E,7E)-1-(4-decylphenyl)-8-trimethylsilylocta-3,5,7-trien-2-one?
The InChIKey is DZZTWRJPQIBPHP-QENXVXHPSA-N. The full InChI is InChI=1S/C27H42OSi/c1-5-6-7-8-9-10-11-14-17-25-19-21-26(22-20-25)24-27(28)18-15-12-13-16-23-29(2,3)4/h12-13,15-16,18-23H,5-11,14,17,24H2,1-4H3/b13-12+,18-15+,23-16+.
What are the key properties of (3E,5E,7E)-1-(4-decylphenyl)-8-trimethylsilylocta-3,5,7-trien-2-one?
(3E,5E,7E)-1-(4-decylphenyl)-8-trimethylsilylocta-3,5,7-trien-2-one has a molecular weight of 410.72 g/mol, XLogP of 8.03, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E)-1-(4-decylphenyl)-8-trimethylsilylocta-3,5,7-trien-2-one is sourced from PubChem (CID 10692950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).