(2E)-2-[1-phenyl-6-tri(propan-2-yl)silylhex-5-yn-3-yl]oxyiminocyclohexan-1-one

C27H41NO2Si — CID 163287123

IUPAC(2E)-2-[1-phenyl-6-tri(propan-2-yl)silylhex-5-yn-3-yl]oxyiminocyclohexan-1-one
SMILESCC(C)[Si](C#CCC(CCc1ccccc1)O/N=C1\CCCCC1=O)(C(C)C)C(C)C
InChIInChI=1S/C27H41NO2Si/c1-21(2)31(22(3)4,23(5)6)20-12-15-25(19-18-24-13-8-7-9-14-24)30-28-26-16-10-11-17-27(26)29/h7-9,13-14,21-23,25H,10-11,15-19H2,1-6H3/b28-26+
InChIKeyMGFWJQOPVQDORS-BYCLXTJYSA-N
MW439.72 g/mol
LogP7.11
Rot. Bonds9

About (2E)-2-[1-phenyl-6-tri(propan-2-yl)silylhex-5-yn-3-yl]oxyiminocyclohexan-1-one

(2E)-2-[1-phenyl-6-tri(propan-2-yl)silylhex-5-yn-3-yl]oxyiminocyclohexan-1-one (PubChem CID 163287123) has the molecular formula C27H41NO2Si and a molecular weight of 439.72 g/mol. Its IUPAC name is (2E)-2-[1-phenyl-6-tri(propan-2-yl)silylhex-5-yn-3-yl]oxyiminocyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-[1-phenyl-6-tri(propan-2-yl)silylhex-5-yn-3-yl]oxyiminocyclohexan-1-one
PubChem CID163287123
Molecular FormulaC27H41NO2Si
Molecular Weight439.72 g/mol
Exact Mass439.29
IUPAC Name(2E)-2-[1-phenyl-6-tri(propan-2-yl)silylhex-5-yn-3-yl]oxyiminocyclohexan-1-one
SMILESCC(C)[Si](C#CCC(CCc1ccccc1)O/N=C1\CCCCC1=O)(C(C)C)C(C)C
InChIInChI=1S/C27H41NO2Si/c1-21(2)31(22(3)4,23(5)6)20-12-15-25(19-18-24-13-8-7-9-14-24)30-28-26-16-10-11-17-27(26)29/h7-9,13-14,21-23,25H,10-11,15-19H2,1-6H3/b28-26+
InChIKeyMGFWJQOPVQDORS-BYCLXTJYSA-N
XLogP7.11
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.72
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[1-phenyl-6-tri(propan-2-yl)silylhex-5-yn-3-yl]oxyiminocyclohexan-1-one?
The IUPAC name of (2E)-2-[1-phenyl-6-tri(propan-2-yl)silylhex-5-yn-3-yl]oxyiminocyclohexan-1-one (CID 163287123) is (2E)-2-[1-phenyl-6-tri(propan-2-yl)silylhex-5-yn-3-yl]oxyiminocyclohexan-1-one.
What is the SMILES notation for (2E)-2-[1-phenyl-6-tri(propan-2-yl)silylhex-5-yn-3-yl]oxyiminocyclohexan-1-one?
The canonical SMILES for (2E)-2-[1-phenyl-6-tri(propan-2-yl)silylhex-5-yn-3-yl]oxyiminocyclohexan-1-one is CC(C)[Si](C#CCC(CCc1ccccc1)O/N=C1\CCCCC1=O)(C(C)C)C(C)C.
What is the InChIKey of (2E)-2-[1-phenyl-6-tri(propan-2-yl)silylhex-5-yn-3-yl]oxyiminocyclohexan-1-one?
The InChIKey is MGFWJQOPVQDORS-BYCLXTJYSA-N. The full InChI is InChI=1S/C27H41NO2Si/c1-21(2)31(22(3)4,23(5)6)20-12-15-25(19-18-24-13-8-7-9-14-24)30-28-26-16-10-11-17-27(26)29/h7-9,13-14,21-23,25H,10-11,15-19H2,1-6H3/b28-26+.
What are the key properties of (2E)-2-[1-phenyl-6-tri(propan-2-yl)silylhex-5-yn-3-yl]oxyiminocyclohexan-1-one?
(2E)-2-[1-phenyl-6-tri(propan-2-yl)silylhex-5-yn-3-yl]oxyiminocyclohexan-1-one has a molecular weight of 439.72 g/mol, XLogP of 7.11, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[1-phenyl-6-tri(propan-2-yl)silylhex-5-yn-3-yl]oxyiminocyclohexan-1-one is sourced from PubChem (CID 163287123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).