1-[methyl(prop-2-enoyl)amino]hexan-3-ylphosphonic acid

C10H20NO4P — CID 90826851

IUPAC1-[methyl(prop-2-enoyl)amino]hexan-3-ylphosphonic acid
SMILESC=CC(=O)N(C)CCC(CCC)P(=O)(O)O
InChIInChI=1S/C10H20NO4P/c1-4-6-9(16(13,14)15)7-8-11(3)10(12)5-2/h5,9H,2,4,6-8H2,1,3H3,(H2,13,14,15)
InChIKeyHKWQDWAMQLSHDC-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.37
Rot. Bonds7

About 1-[methyl(prop-2-enoyl)amino]hexan-3-ylphosphonic acid

1-[methyl(prop-2-enoyl)amino]hexan-3-ylphosphonic acid (PubChem CID 90826851) has the molecular formula C10H20NO4P and a molecular weight of 249.25 g/mol. Its IUPAC name is 1-[methyl(prop-2-enoyl)amino]hexan-3-ylphosphonic acid.

Molecular Properties

Compound Name1-[methyl(prop-2-enoyl)amino]hexan-3-ylphosphonic acid
PubChem CID90826851
Molecular FormulaC10H20NO4P
Molecular Weight249.25 g/mol
Exact Mass249.11
IUPAC Name1-[methyl(prop-2-enoyl)amino]hexan-3-ylphosphonic acid
SMILESC=CC(=O)N(C)CCC(CCC)P(=O)(O)O
InChIInChI=1S/C10H20NO4P/c1-4-6-9(16(13,14)15)7-8-11(3)10(12)5-2/h5,9H,2,4,6-8H2,1,3H3,(H2,13,14,15)
InChIKeyHKWQDWAMQLSHDC-UHFFFAOYSA-N
XLogP1.37
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[3-[methyl(prop-2-enoyl)amino]pentyl]prop-2-enamide
CID 158816365
N-methyl-N-(3-sulfanylbutyl)prop-2-enamide
CID 141133278
N-methyl-N-[3-[methyl(prop-2-enoyl)amino]propyl]prop-2-enamide
CID 59017028
N-(2-ethylhexyl)-N-methylprop-2-enamide
CID 150337538
ethoxy-[[methyl(prop-2-enoyl)amino]methyl]phosphinic acid
CID 141199331
[1-phosphono-7-[prop-2-enoyl-[2-[prop-2-enoyl(propyl)amino]ethyl]amino]heptyl]phosphonic acid
CID 134429982
2-ethylhexyl 4-[methyl(prop-2-enoyl)amino]butanoate
CID 134486280
N-propan-2-yl-N-propylprop-2-enamide
CID 43616586
3-phosphonohexanoate
CID 23202234
2-[methyl(prop-2-enoyl)amino]propane-1-sulfonic acid
CID 23496741
2-propylpentylphosphonic acid
CID 172756070
N-methyl-N-[2-(methylamino)hexyl]prop-2-enamide
CID 166807925

Frequently Asked Questions

What is the IUPAC name of 1-[methyl(prop-2-enoyl)amino]hexan-3-ylphosphonic acid?
The IUPAC name of 1-[methyl(prop-2-enoyl)amino]hexan-3-ylphosphonic acid (CID 90826851) is 1-[methyl(prop-2-enoyl)amino]hexan-3-ylphosphonic acid.
What is the SMILES notation for 1-[methyl(prop-2-enoyl)amino]hexan-3-ylphosphonic acid?
The canonical SMILES for 1-[methyl(prop-2-enoyl)amino]hexan-3-ylphosphonic acid is C=CC(=O)N(C)CCC(CCC)P(=O)(O)O.
What is the InChIKey of 1-[methyl(prop-2-enoyl)amino]hexan-3-ylphosphonic acid?
The InChIKey is HKWQDWAMQLSHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20NO4P/c1-4-6-9(16(13,14)15)7-8-11(3)10(12)5-2/h5,9H,2,4,6-8H2,1,3H3,(H2,13,14,15).
What are the key properties of 1-[methyl(prop-2-enoyl)amino]hexan-3-ylphosphonic acid?
1-[methyl(prop-2-enoyl)amino]hexan-3-ylphosphonic acid has a molecular weight of 249.25 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(prop-2-enoyl)amino]hexan-3-ylphosphonic acid is sourced from PubChem (CID 90826851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).