(E)-1-(3,5-ditert-butylphenyl)-4-dimethoxyphosphoryl-4-methylhex-1-en-3-one

C23H37O4P — CID 11742195

IUPAC(E)-1-(3,5-ditert-butylphenyl)-4-dimethoxyphosphoryl-4-methylhex-1-en-3-one
SMILESCCC(C)(C(=O)/C=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1)P(=O)(OC)OC
InChIInChI=1S/C23H37O4P/c1-11-23(8,28(25,26-9)27-10)20(24)13-12-17-14-18(21(2,3)4)16-19(15-17)22(5,6)7/h12-16H,11H2,1-10H3/b13-12+
InChIKeyRZWGFIHYNMWRLI-OUKQBFOZSA-N
MW408.52 g/mol
LogP6.52
Rot. Bonds7

About (E)-1-(3,5-ditert-butylphenyl)-4-dimethoxyphosphoryl-4-methylhex-1-en-3-one

(E)-1-(3,5-ditert-butylphenyl)-4-dimethoxyphosphoryl-4-methylhex-1-en-3-one (PubChem CID 11742195) has the molecular formula C23H37O4P and a molecular weight of 408.52 g/mol. Its IUPAC name is (E)-1-(3,5-ditert-butylphenyl)-4-dimethoxyphosphoryl-4-methylhex-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(3,5-ditert-butylphenyl)-4-dimethoxyphosphoryl-4-methylhex-1-en-3-one
PubChem CID11742195
Molecular FormulaC23H37O4P
Molecular Weight408.52 g/mol
Exact Mass408.24
IUPAC Name(E)-1-(3,5-ditert-butylphenyl)-4-dimethoxyphosphoryl-4-methylhex-1-en-3-one
SMILESCCC(C)(C(=O)/C=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1)P(=O)(OC)OC
InChIInChI=1S/C23H37O4P/c1-11-23(8,28(25,26-9)27-10)20(24)13-12-17-14-18(21(2,3)4)16-19(15-17)22(5,6)7/h12-16H,11H2,1-10H3/b13-12+
InChIKeyRZWGFIHYNMWRLI-OUKQBFOZSA-N
XLogP6.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (E)-1-(3,5-ditert-butylphenyl)-4-dimethoxyphosphoryl-4-methylhex-1-en-3-one?
The IUPAC name of (E)-1-(3,5-ditert-butylphenyl)-4-dimethoxyphosphoryl-4-methylhex-1-en-3-one (CID 11742195) is (E)-1-(3,5-ditert-butylphenyl)-4-dimethoxyphosphoryl-4-methylhex-1-en-3-one.
What is the SMILES notation for (E)-1-(3,5-ditert-butylphenyl)-4-dimethoxyphosphoryl-4-methylhex-1-en-3-one?
The canonical SMILES for (E)-1-(3,5-ditert-butylphenyl)-4-dimethoxyphosphoryl-4-methylhex-1-en-3-one is CCC(C)(C(=O)/C=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1)P(=O)(OC)OC.
What is the InChIKey of (E)-1-(3,5-ditert-butylphenyl)-4-dimethoxyphosphoryl-4-methylhex-1-en-3-one?
The InChIKey is RZWGFIHYNMWRLI-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H37O4P/c1-11-23(8,28(25,26-9)27-10)20(24)13-12-17-14-18(21(2,3)4)16-19(15-17)22(5,6)7/h12-16H,11H2,1-10H3/b13-12+.
What are the key properties of (E)-1-(3,5-ditert-butylphenyl)-4-dimethoxyphosphoryl-4-methylhex-1-en-3-one?
(E)-1-(3,5-ditert-butylphenyl)-4-dimethoxyphosphoryl-4-methylhex-1-en-3-one has a molecular weight of 408.52 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,5-ditert-butylphenyl)-4-dimethoxyphosphoryl-4-methylhex-1-en-3-one is sourced from PubChem (CID 11742195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).