(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylheptan-2-one

C24H39O5P — CID 11743861

IUPAC(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylheptan-2-one
SMILESCCCC/C(=C\c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)CP(=O)(OC)OC
InChIInChI=1S/C24H39O5P/c1-10-11-12-18(21(25)16-30(27,28-8)29-9)13-17-14-19(23(2,3)4)22(26)20(15-17)24(5,6)7/h13-15,26H,10-12,16H2,1-9H3/b18-13+
InChIKeyITRKXBSOKHKUNW-QGOAFFKASA-N
MW438.55 g/mol
LogP6.62
Rot. Bonds9

About (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylheptan-2-one

(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylheptan-2-one (PubChem CID 11743861) has the molecular formula C24H39O5P and a molecular weight of 438.55 g/mol. Its IUPAC name is (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylheptan-2-one.

Molecular Properties

Compound Name(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylheptan-2-one
PubChem CID11743861
Molecular FormulaC24H39O5P
Molecular Weight438.55 g/mol
Exact Mass438.25
IUPAC Name(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylheptan-2-one
SMILESCCCC/C(=C\c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)CP(=O)(OC)OC
InChIInChI=1S/C24H39O5P/c1-10-11-12-18(21(25)16-30(27,28-8)29-9)13-17-14-19(23(2,3)4)22(26)20(15-17)24(5,6)7/h13-15,26H,10-12,16H2,1-9H3/b18-13+
InChIKeyITRKXBSOKHKUNW-QGOAFFKASA-N
XLogP6.62
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylheptan-2-one?
The IUPAC name of (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylheptan-2-one (CID 11743861) is (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylheptan-2-one.
What is the SMILES notation for (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylheptan-2-one?
The canonical SMILES for (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylheptan-2-one is CCCC/C(=C\c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)CP(=O)(OC)OC.
What is the InChIKey of (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylheptan-2-one?
The InChIKey is ITRKXBSOKHKUNW-QGOAFFKASA-N. The full InChI is InChI=1S/C24H39O5P/c1-10-11-12-18(21(25)16-30(27,28-8)29-9)13-17-14-19(23(2,3)4)22(26)20(15-17)24(5,6)7/h13-15,26H,10-12,16H2,1-9H3/b18-13+.
What are the key properties of (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylheptan-2-one?
(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylheptan-2-one has a molecular weight of 438.55 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylheptan-2-one is sourced from PubChem (CID 11743861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).