1-[5-(2-ethyl-2-phosphorosooxybutyl)-2-hydroxyphenyl]ethanone

C14H19O4P — CID 174388590

IUPAC1-[5-(2-ethyl-2-phosphorosooxybutyl)-2-hydroxyphenyl]ethanone
SMILESCCC(CC)(Cc1ccc(O)c(C(C)=O)c1)OP=O
InChIInChI=1S/C14H19O4P/c1-4-14(5-2,18-19-17)9-11-6-7-13(16)12(8-11)10(3)15/h6-8,16H,4-5,9H2,1-3H3
InChIKeyYUQWOOVVLFQLNS-UHFFFAOYSA-N
MW282.28 g/mol
LogP3.92
Rot. Bonds7

About 1-[5-(2-ethyl-2-phosphorosooxybutyl)-2-hydroxyphenyl]ethanone

1-[5-(2-ethyl-2-phosphorosooxybutyl)-2-hydroxyphenyl]ethanone (PubChem CID 174388590) has the molecular formula C14H19O4P and a molecular weight of 282.28 g/mol. Its IUPAC name is 1-[5-(2-ethyl-2-phosphorosooxybutyl)-2-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[5-(2-ethyl-2-phosphorosooxybutyl)-2-hydroxyphenyl]ethanone
PubChem CID174388590
Molecular FormulaC14H19O4P
Molecular Weight282.28 g/mol
Exact Mass282.10
IUPAC Name1-[5-(2-ethyl-2-phosphorosooxybutyl)-2-hydroxyphenyl]ethanone
SMILESCCC(CC)(Cc1ccc(O)c(C(C)=O)c1)OP=O
InChIInChI=1S/C14H19O4P/c1-4-14(5-2,18-19-17)9-11-6-7-13(16)12(8-11)10(3)15/h6-8,16H,4-5,9H2,1-3H3
InChIKeyYUQWOOVVLFQLNS-UHFFFAOYSA-N
XLogP3.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-ethyl-2-phosphorosooxybutyl)-2-hydroxyphenyl]ethanone?
The IUPAC name of 1-[5-(2-ethyl-2-phosphorosooxybutyl)-2-hydroxyphenyl]ethanone (CID 174388590) is 1-[5-(2-ethyl-2-phosphorosooxybutyl)-2-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[5-(2-ethyl-2-phosphorosooxybutyl)-2-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[5-(2-ethyl-2-phosphorosooxybutyl)-2-hydroxyphenyl]ethanone is CCC(CC)(Cc1ccc(O)c(C(C)=O)c1)OP=O.
What is the InChIKey of 1-[5-(2-ethyl-2-phosphorosooxybutyl)-2-hydroxyphenyl]ethanone?
The InChIKey is YUQWOOVVLFQLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19O4P/c1-4-14(5-2,18-19-17)9-11-6-7-13(16)12(8-11)10(3)15/h6-8,16H,4-5,9H2,1-3H3.
What are the key properties of 1-[5-(2-ethyl-2-phosphorosooxybutyl)-2-hydroxyphenyl]ethanone?
1-[5-(2-ethyl-2-phosphorosooxybutyl)-2-hydroxyphenyl]ethanone has a molecular weight of 282.28 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-ethyl-2-phosphorosooxybutyl)-2-hydroxyphenyl]ethanone is sourced from PubChem (CID 174388590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).