1-[4-(3-butyl-2-ethoxy-5,5-dimethyl-2-oxo-1,2λ5-oxaphosphol-4-yl)phenyl]ethanone

C19H27O4P — CID 25215103

IUPAC1-[4-(3-butyl-2-ethoxy-5,5-dimethyl-2-oxo-1,2λ5-oxaphosphol-4-yl)phenyl]ethanone
SMILESCCCCC1=C(c2ccc(C(C)=O)cc2)C(C)(C)OP1(=O)OCC
InChIInChI=1S/C19H27O4P/c1-6-8-9-17-18(16-12-10-15(11-13-16)14(3)20)19(4,5)23-24(17,21)22-7-2/h10-13H,6-9H2,1-5H3
InChIKeyLPPXUVSPUITZLT-UHFFFAOYSA-N
MW350.40 g/mol
LogP5.83
Rot. Bonds7

About 1-[4-(3-butyl-2-ethoxy-5,5-dimethyl-2-oxo-1,2λ5-oxaphosphol-4-yl)phenyl]ethanone

1-[4-(3-butyl-2-ethoxy-5,5-dimethyl-2-oxo-1,2λ5-oxaphosphol-4-yl)phenyl]ethanone (PubChem CID 25215103) has the molecular formula C19H27O4P and a molecular weight of 350.40 g/mol. Its IUPAC name is 1-[4-(3-butyl-2-ethoxy-5,5-dimethyl-2-oxo-1,2λ5-oxaphosphol-4-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3-butyl-2-ethoxy-5,5-dimethyl-2-oxo-1,2λ5-oxaphosphol-4-yl)phenyl]ethanone
PubChem CID25215103
Molecular FormulaC19H27O4P
Molecular Weight350.40 g/mol
Exact Mass350.16
IUPAC Name1-[4-(3-butyl-2-ethoxy-5,5-dimethyl-2-oxo-1,2λ5-oxaphosphol-4-yl)phenyl]ethanone
SMILESCCCCC1=C(c2ccc(C(C)=O)cc2)C(C)(C)OP1(=O)OCC
InChIInChI=1S/C19H27O4P/c1-6-8-9-17-18(16-12-10-15(11-13-16)14(3)20)19(4,5)23-24(17,21)22-7-2/h10-13H,6-9H2,1-5H3
InChIKeyLPPXUVSPUITZLT-UHFFFAOYSA-N
XLogP5.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.40
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-(3-butyl-2-ethoxy-5,5-dimethyl-2-oxo-1,2λ5-oxaphosphol-4-yl)phenyl]ethanone with MolForge

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Related Compounds

3-butyl-2-ethoxy-4-(4-methoxyphenyl)-5,5-dimethyl-1,2λ5-oxaphosphole 2-oxide
CID 25214874
(2R,5S)-3-butyl-4-chloro-2-ethoxy-5-ethyl-5-methyl-1,2λ5-oxaphosphole 2-oxide
CID 25214611
dimethyl 6-(4-acetylphenyl)-11-butylbenzo[a]fluorene-5,5-dicarboxylate
CID 102308408
ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905
1-[4-(4-acetylphenyl)phenyl]pentan-1-one
CID 10989623
1-[4-[4-(4-propoxyphenyl)phenyl]phenyl]ethanone
CID 59457885
1-(4-pentoxyphenyl)ethanone;1,4-xylene
CID 142206673
1-[4-[5-(4-butylphenyl)-1,2-oxazol-3-yl]phenyl]ethanone
CID 58428317
hexane;1-phenylethanone
CID 160797049
1-[4-(2,5-dibutyl-3-hydroxyphenyl)phenyl]ethanone
CID 67951263
1-[4-[(4-butoxyphenoxy)methyl]phenyl]ethanone
CID 2216486
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-butyl-2-ethoxy-5,5-dimethyl-2-oxo-1,2λ5-oxaphosphol-4-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(3-butyl-2-ethoxy-5,5-dimethyl-2-oxo-1,2λ5-oxaphosphol-4-yl)phenyl]ethanone (CID 25215103) is 1-[4-(3-butyl-2-ethoxy-5,5-dimethyl-2-oxo-1,2λ5-oxaphosphol-4-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(3-butyl-2-ethoxy-5,5-dimethyl-2-oxo-1,2λ5-oxaphosphol-4-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(3-butyl-2-ethoxy-5,5-dimethyl-2-oxo-1,2λ5-oxaphosphol-4-yl)phenyl]ethanone is CCCCC1=C(c2ccc(C(C)=O)cc2)C(C)(C)OP1(=O)OCC.
What is the InChIKey of 1-[4-(3-butyl-2-ethoxy-5,5-dimethyl-2-oxo-1,2λ5-oxaphosphol-4-yl)phenyl]ethanone?
The InChIKey is LPPXUVSPUITZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27O4P/c1-6-8-9-17-18(16-12-10-15(11-13-16)14(3)20)19(4,5)23-24(17,21)22-7-2/h10-13H,6-9H2,1-5H3.
What are the key properties of 1-[4-(3-butyl-2-ethoxy-5,5-dimethyl-2-oxo-1,2λ5-oxaphosphol-4-yl)phenyl]ethanone?
1-[4-(3-butyl-2-ethoxy-5,5-dimethyl-2-oxo-1,2λ5-oxaphosphol-4-yl)phenyl]ethanone has a molecular weight of 350.40 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-butyl-2-ethoxy-5,5-dimethyl-2-oxo-1,2λ5-oxaphosphol-4-yl)phenyl]ethanone is sourced from PubChem (CID 25215103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).