(2-amino-3-hydroxyoctadecyl)phosphonic acid

C18H40NO4P — CID 53463630

IUPAC(2-amino-3-hydroxyoctadecyl)phosphonic acid
SMILESCCCCCCCCCCCCCCCC(O)C(N)CP(=O)(O)O
InChIInChI=1S/C18H40NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)
InChIKeyVGXXQGVRVPNKPS-UHFFFAOYSA-N
MW365.50 g/mol
LogP4.33
Rot. Bonds17

About (2-amino-3-hydroxyoctadecyl)phosphonic acid

(2-amino-3-hydroxyoctadecyl)phosphonic acid (PubChem CID 53463630) has the molecular formula C18H40NO4P and a molecular weight of 365.50 g/mol. Its IUPAC name is (2-amino-3-hydroxyoctadecyl)phosphonic acid.

Molecular Properties

Compound Name(2-amino-3-hydroxyoctadecyl)phosphonic acid
PubChem CID53463630
Molecular FormulaC18H40NO4P
Molecular Weight365.50 g/mol
Exact Mass365.27
IUPAC Name(2-amino-3-hydroxyoctadecyl)phosphonic acid
SMILESCCCCCCCCCCCCCCCC(O)C(N)CP(=O)(O)O
InChIInChI=1S/C18H40NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)
InChIKeyVGXXQGVRVPNKPS-UHFFFAOYSA-N
XLogP4.33
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.33
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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Related Compounds

13-aminoheptacosan-12-ol
CID 118194809
(4S,5S)-4-aminotridecan-5-ol
CID 10584805
(2S)-2-aminopentadecane-1,3-diol
CID 71424335
2-aminopentadecane-1,3-diol
CID 56979816
(2S,3R)-2-aminodocosane-1,3-diol
CID 10247786
1-phosphonododecan-2-ylphosphonic acid
CID 21074359
1-aminooctadecane-1,2-diol
CID 54498715
4-amino-2-methylundecan-5-ol
CID 72805371
3-aminoheptadecylphosphonic acid
CID 10125861
(4S,5R)-4-amino-2-methyltetradecan-5-ol
CID 118735808
10,18-diaminooctadecan-9-ol
CID 19842914
sodium;hexane-1,1-diamine;hydride;phosphoric acid
CID 175253619

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-hydroxyoctadecyl)phosphonic acid?
The IUPAC name of (2-amino-3-hydroxyoctadecyl)phosphonic acid (CID 53463630) is (2-amino-3-hydroxyoctadecyl)phosphonic acid.
What is the SMILES notation for (2-amino-3-hydroxyoctadecyl)phosphonic acid?
The canonical SMILES for (2-amino-3-hydroxyoctadecyl)phosphonic acid is CCCCCCCCCCCCCCCC(O)C(N)CP(=O)(O)O.
What is the InChIKey of (2-amino-3-hydroxyoctadecyl)phosphonic acid?
The InChIKey is VGXXQGVRVPNKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23).
What are the key properties of (2-amino-3-hydroxyoctadecyl)phosphonic acid?
(2-amino-3-hydroxyoctadecyl)phosphonic acid has a molecular weight of 365.50 g/mol, XLogP of 4.33, 17 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-hydroxyoctadecyl)phosphonic acid is sourced from PubChem (CID 53463630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).