1-[4-[2-(5-amino-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)ethyl]phenyl]octan-1-one

C19H30NO5P — CID 11617897

IUPAC1-[4-[2-(5-amino-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)ethyl]phenyl]octan-1-one
SMILESCCCCCCCC(=O)c1ccc(CCC2(N)COP(=O)(O)OC2)cc1
InChIInChI=1S/C19H30NO5P/c1-2-3-4-5-6-7-18(21)17-10-8-16(9-11-17)12-13-19(20)14-24-26(22,23)25-15-19/h8-11H,2-7,12-15,20H2,1H3,(H,22,23)
InChIKeyUIGDIYHCWVMQSA-UHFFFAOYSA-N
MW383.43 g/mol
LogP4.01
Rot. Bonds10

About 1-[4-[2-(5-amino-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)ethyl]phenyl]octan-1-one

1-[4-[2-(5-amino-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)ethyl]phenyl]octan-1-one (PubChem CID 11617897) has the molecular formula C19H30NO5P and a molecular weight of 383.43 g/mol. Its IUPAC name is 1-[4-[2-(5-amino-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)ethyl]phenyl]octan-1-one.

Molecular Properties

Compound Name1-[4-[2-(5-amino-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)ethyl]phenyl]octan-1-one
PubChem CID11617897
Molecular FormulaC19H30NO5P
Molecular Weight383.43 g/mol
Exact Mass383.19
IUPAC Name1-[4-[2-(5-amino-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)ethyl]phenyl]octan-1-one
SMILESCCCCCCCC(=O)c1ccc(CCC2(N)COP(=O)(O)OC2)cc1
InChIInChI=1S/C19H30NO5P/c1-2-3-4-5-6-7-18(21)17-10-8-16(9-11-17)12-13-19(20)14-24-26(22,23)25-15-19/h8-11H,2-7,12-15,20H2,1H3,(H,22,23)
InChIKeyUIGDIYHCWVMQSA-UHFFFAOYSA-N
XLogP4.01
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(5-amino-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)ethyl]phenyl]octan-1-one?
The IUPAC name of 1-[4-[2-(5-amino-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)ethyl]phenyl]octan-1-one (CID 11617897) is 1-[4-[2-(5-amino-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)ethyl]phenyl]octan-1-one.
What is the SMILES notation for 1-[4-[2-(5-amino-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)ethyl]phenyl]octan-1-one?
The canonical SMILES for 1-[4-[2-(5-amino-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)ethyl]phenyl]octan-1-one is CCCCCCCC(=O)c1ccc(CCC2(N)COP(=O)(O)OC2)cc1.
What is the InChIKey of 1-[4-[2-(5-amino-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)ethyl]phenyl]octan-1-one?
The InChIKey is UIGDIYHCWVMQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30NO5P/c1-2-3-4-5-6-7-18(21)17-10-8-16(9-11-17)12-13-19(20)14-24-26(22,23)25-15-19/h8-11H,2-7,12-15,20H2,1H3,(H,22,23).
What are the key properties of 1-[4-[2-(5-amino-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)ethyl]phenyl]octan-1-one?
1-[4-[2-(5-amino-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)ethyl]phenyl]octan-1-one has a molecular weight of 383.43 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(5-amino-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)ethyl]phenyl]octan-1-one is sourced from PubChem (CID 11617897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).