[3-amino-2-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid

C19H34NO4P — CID 10172545

IUPAC[3-amino-2-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid
SMILESCCCCCCCCc1ccc(CCC(N)C(O)CP(=O)(O)O)cc1
InChIInChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(20)19(21)15-25(22,23)24/h9-12,18-19,21H,2-8,13-15,20H2,1H3,(H2,22,23,24)
InChIKeyBGPIKLDZOZBUEW-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.39
Rot. Bonds13

About [3-amino-2-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid

[3-amino-2-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid (PubChem CID 10172545) has the molecular formula C19H34NO4P and a molecular weight of 371.46 g/mol. Its IUPAC name is [3-amino-2-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid.

Molecular Properties

Compound Name[3-amino-2-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid
PubChem CID10172545
Molecular FormulaC19H34NO4P
Molecular Weight371.46 g/mol
Exact Mass371.22
IUPAC Name[3-amino-2-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid
SMILESCCCCCCCCc1ccc(CCC(N)C(O)CP(=O)(O)O)cc1
InChIInChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(20)19(21)15-25(22,23)24/h9-12,18-19,21H,2-8,13-15,20H2,1H3,(H2,22,23,24)
InChIKeyBGPIKLDZOZBUEW-UHFFFAOYSA-N
XLogP3.39
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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 [3-amino-2-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid?
The IUPAC name of [3-amino-2-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid (CID 10172545) is [3-amino-2-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid.
What is the SMILES notation for [3-amino-2-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid?
The canonical SMILES for [3-amino-2-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid is CCCCCCCCc1ccc(CCC(N)C(O)CP(=O)(O)O)cc1.
What is the InChIKey of [3-amino-2-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid?
The InChIKey is BGPIKLDZOZBUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(20)19(21)15-25(22,23)24/h9-12,18-19,21H,2-8,13-15,20H2,1H3,(H2,22,23,24).
What are the key properties of [3-amino-2-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid?
[3-amino-2-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid has a molecular weight of 371.46 g/mol, XLogP of 3.39, 13 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid is sourced from PubChem (CID 10172545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).