1-(3,5-ditert-butyl-4-methoxyphenyl)-4-dimethoxyphosphoryl-4-ethylhexan-3-one

C25H43O5P — CID 10253453

IUPAC1-(3,5-ditert-butyl-4-methoxyphenyl)-4-dimethoxyphosphoryl-4-ethylhexan-3-one
SMILESCCC(CC)(C(=O)CCc1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1)P(=O)(OC)OC
InChIInChI=1S/C25H43O5P/c1-12-25(13-2,31(27,29-10)30-11)21(26)15-14-18-16-19(23(3,4)5)22(28-9)20(17-18)24(6,7)8/h16-17H,12-15H2,1-11H3
InChIKeyUDTYJRGKZRBMRP-UHFFFAOYSA-N
MW454.59 g/mol
LogP6.84
Rot. Bonds10

About 1-(3,5-ditert-butyl-4-methoxyphenyl)-4-dimethoxyphosphoryl-4-ethylhexan-3-one

1-(3,5-ditert-butyl-4-methoxyphenyl)-4-dimethoxyphosphoryl-4-ethylhexan-3-one (PubChem CID 10253453) has the molecular formula C25H43O5P and a molecular weight of 454.59 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-methoxyphenyl)-4-dimethoxyphosphoryl-4-ethylhexan-3-one.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-methoxyphenyl)-4-dimethoxyphosphoryl-4-ethylhexan-3-one
PubChem CID10253453
Molecular FormulaC25H43O5P
Molecular Weight454.59 g/mol
Exact Mass454.28
IUPAC Name1-(3,5-ditert-butyl-4-methoxyphenyl)-4-dimethoxyphosphoryl-4-ethylhexan-3-one
SMILESCCC(CC)(C(=O)CCc1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1)P(=O)(OC)OC
InChIInChI=1S/C25H43O5P/c1-12-25(13-2,31(27,29-10)30-11)21(26)15-14-18-16-19(23(3,4)5)22(28-9)20(17-18)24(6,7)8/h16-17H,12-15H2,1-11H3
InChIKeyUDTYJRGKZRBMRP-UHFFFAOYSA-N
XLogP6.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.59
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3,5-ditert-butyl-4-methoxyphenyl)-4-dimethoxyphosphoryl-4-ethylhexan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,5-ditert-butyl-4-methoxyphenyl)propanethioamide
CID 83938576
N-(2-aminoethyl)-3-(3,5-ditert-butyl-4-methoxyphenyl)propanamide
CID 22104700
1,3-ditert-butyl-5-ethyl-2-methoxybenzene;ethane
CID 143616670
2-hydroxyethyl 3-(3-tert-butyl-5-ethyl-4-methoxyphenyl)propanoate
CID 21199855
2-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]propane-1,3-diol
CID 83938580
[2-[3-[3,5-ditert-butyl-4-(3-methylpentan-3-yloxy)phenyl]propanoyloxy]hydrazinyl] 3-[3,5-ditert-butyl-4-(3-methylpentan-3-yloxy)phenyl]propanoate
CID 155020748
1-amino-4-(3,5-ditert-butyl-4-methoxyphenyl)butan-2-ol
CID 83938613
2-(3-tert-butyl-5-ethyl-2-methoxyphenyl)propan-2-amine
CID 117377712
[4-(3-amino-3-oxopropyl)-2,6-ditert-butylphenyl] dihydrogen phosphite
CID 175356986
3-[3,5-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyphosphoryl]oxyphenyl]propanoic acid
CID 175483047
2-chloro-1-(3,5-ditert-butyl-4-methoxyphenyl)ethanone
CID 82265799
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-methoxyphenyl)-4-dimethoxyphosphoryl-4-ethylhexan-3-one?
The IUPAC name of 1-(3,5-ditert-butyl-4-methoxyphenyl)-4-dimethoxyphosphoryl-4-ethylhexan-3-one (CID 10253453) is 1-(3,5-ditert-butyl-4-methoxyphenyl)-4-dimethoxyphosphoryl-4-ethylhexan-3-one.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-methoxyphenyl)-4-dimethoxyphosphoryl-4-ethylhexan-3-one?
The canonical SMILES for 1-(3,5-ditert-butyl-4-methoxyphenyl)-4-dimethoxyphosphoryl-4-ethylhexan-3-one is CCC(CC)(C(=O)CCc1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1)P(=O)(OC)OC.
What is the InChIKey of 1-(3,5-ditert-butyl-4-methoxyphenyl)-4-dimethoxyphosphoryl-4-ethylhexan-3-one?
The InChIKey is UDTYJRGKZRBMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43O5P/c1-12-25(13-2,31(27,29-10)30-11)21(26)15-14-18-16-19(23(3,4)5)22(28-9)20(17-18)24(6,7)8/h16-17H,12-15H2,1-11H3.
What are the key properties of 1-(3,5-ditert-butyl-4-methoxyphenyl)-4-dimethoxyphosphoryl-4-ethylhexan-3-one?
1-(3,5-ditert-butyl-4-methoxyphenyl)-4-dimethoxyphosphoryl-4-ethylhexan-3-one has a molecular weight of 454.59 g/mol, XLogP of 6.84, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-methoxyphenyl)-4-dimethoxyphosphoryl-4-ethylhexan-3-one is sourced from PubChem (CID 10253453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).