[(2-heptoxy-2-oxoethyl)amino]methylphosphonic acid

C10H22NO5P — CID 86159815

IUPAC[(2-heptoxy-2-oxoethyl)amino]methylphosphonic acid
SMILESCCCCCCCOC(=O)CNCP(=O)(O)O
InChIInChI=1S/C10H22NO5P/c1-2-3-4-5-6-7-16-10(12)8-11-9-17(13,14)15/h11H,2-9H2,1H3,(H2,13,14,15)
InChIKeyPANSLOBPXKWOOZ-UHFFFAOYSA-N
MW267.26 g/mol
LogP1.22
Rot. Bonds10

About [(2-heptoxy-2-oxoethyl)amino]methylphosphonic acid

[(2-heptoxy-2-oxoethyl)amino]methylphosphonic acid (PubChem CID 86159815) has the molecular formula C10H22NO5P and a molecular weight of 267.26 g/mol. Its IUPAC name is [(2-heptoxy-2-oxoethyl)amino]methylphosphonic acid.

Molecular Properties

Compound Name[(2-heptoxy-2-oxoethyl)amino]methylphosphonic acid
PubChem CID86159815
Molecular FormulaC10H22NO5P
Molecular Weight267.26 g/mol
Exact Mass267.12
IUPAC Name[(2-heptoxy-2-oxoethyl)amino]methylphosphonic acid
SMILESCCCCCCCOC(=O)CNCP(=O)(O)O
InChIInChI=1S/C10H22NO5P/c1-2-3-4-5-6-7-16-10(12)8-11-9-17(13,14)15/h11H,2-9H2,1H3,(H2,13,14,15)
InChIKeyPANSLOBPXKWOOZ-UHFFFAOYSA-N
XLogP1.22
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2-butoxy-2-oxoethyl)amino]methylphosphonic acid
CID 13208151
butyl 2-(octylamino)acetate
CID 115567498
octyl 2-(2-methylpropylamino)acetate
CID 63065599
CID 156540534
CID 156540534
dioctyl propanedioate;titanium
CID 174779164
octyl 2-[3-(dimethylamino)propylamino]acetate
CID 176847231
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-methyl 6-O-octadecyl hexanedioate
CID 91718016
sodium;hydride;pentyl 2-(methylamino)acetate
CID 173079767
hexyl 2-(ethoxycarbonylamino)acetate
CID 6421848

Frequently Asked Questions

What is the IUPAC name of [(2-heptoxy-2-oxoethyl)amino]methylphosphonic acid?
The IUPAC name of [(2-heptoxy-2-oxoethyl)amino]methylphosphonic acid (CID 86159815) is [(2-heptoxy-2-oxoethyl)amino]methylphosphonic acid.
What is the SMILES notation for [(2-heptoxy-2-oxoethyl)amino]methylphosphonic acid?
The canonical SMILES for [(2-heptoxy-2-oxoethyl)amino]methylphosphonic acid is CCCCCCCOC(=O)CNCP(=O)(O)O.
What is the InChIKey of [(2-heptoxy-2-oxoethyl)amino]methylphosphonic acid?
The InChIKey is PANSLOBPXKWOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22NO5P/c1-2-3-4-5-6-7-16-10(12)8-11-9-17(13,14)15/h11H,2-9H2,1H3,(H2,13,14,15).
What are the key properties of [(2-heptoxy-2-oxoethyl)amino]methylphosphonic acid?
[(2-heptoxy-2-oxoethyl)amino]methylphosphonic acid has a molecular weight of 267.26 g/mol, XLogP of 1.22, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-heptoxy-2-oxoethyl)amino]methylphosphonic acid is sourced from PubChem (CID 86159815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).