(2-amino-1-hydroxy-2-pentylheptyl)phosphonic acid

C12H28NO4P — CID 87134430

IUPAC(2-amino-1-hydroxy-2-pentylheptyl)phosphonic acid
SMILESCCCCCC(N)(CCCCC)C(O)P(=O)(O)O
InChIInChI=1S/C12H28NO4P/c1-3-5-7-9-12(13,10-8-6-4-2)11(14)18(15,16)17/h11,14H,3-10,13H2,1-2H3,(H2,15,16,17)
InChIKeyQUEXTLRFAKGGRI-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.34
Rot. Bonds10

About (2-amino-1-hydroxy-2-pentylheptyl)phosphonic acid

(2-amino-1-hydroxy-2-pentylheptyl)phosphonic acid (PubChem CID 87134430) has the molecular formula C12H28NO4P and a molecular weight of 281.33 g/mol. Its IUPAC name is (2-amino-1-hydroxy-2-pentylheptyl)phosphonic acid.

Molecular Properties

Compound Name(2-amino-1-hydroxy-2-pentylheptyl)phosphonic acid
PubChem CID87134430
Molecular FormulaC12H28NO4P
Molecular Weight281.33 g/mol
Exact Mass281.18
IUPAC Name(2-amino-1-hydroxy-2-pentylheptyl)phosphonic acid
SMILESCCCCCC(N)(CCCCC)C(O)P(=O)(O)O
InChIInChI=1S/C12H28NO4P/c1-3-5-7-9-12(13,10-8-6-4-2)11(14)18(15,16)17/h11,14H,3-10,13H2,1-2H3,(H2,15,16,17)
InChIKeyQUEXTLRFAKGGRI-UHFFFAOYSA-N
XLogP2.34
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.34
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

dibutyl hydrogen phosphate;13-dodecyl-14-ethylhexacosan-13-amine
CID 173439304
2-amino-2-butylhexane-1,1-diol
CID 126727355
8,9-diheptylhenicosan-8-amine
CID 87777524
9-octyl-10-pentyloctadecan-9-amine
CID 87446758
6,7-dipentyldodecane-6,7-diamine
CID 23346628
5-butylnonan-5-amine;phosphoric acid
CID 88962478
2-amino-2-(phosphonomethyl)dodecanoic acid
CID 151787801
7,8-dihexylicosan-7-amine;hydrobromide
CID 173041411
8,9-diheptylhenicosan-8-amine;hydrochloride
CID 173157865
8,9-diheptyltricosan-8-amine;hydrobromide
CID 173158343
7,8-dihexylheptadecan-7-amine;hydrobromide
CID 173157793
5-aminodecan-5-ol diphosphate
CID 23158796

Frequently Asked Questions

What is the IUPAC name of (2-amino-1-hydroxy-2-pentylheptyl)phosphonic acid?
The IUPAC name of (2-amino-1-hydroxy-2-pentylheptyl)phosphonic acid (CID 87134430) is (2-amino-1-hydroxy-2-pentylheptyl)phosphonic acid.
What is the SMILES notation for (2-amino-1-hydroxy-2-pentylheptyl)phosphonic acid?
The canonical SMILES for (2-amino-1-hydroxy-2-pentylheptyl)phosphonic acid is CCCCCC(N)(CCCCC)C(O)P(=O)(O)O.
What is the InChIKey of (2-amino-1-hydroxy-2-pentylheptyl)phosphonic acid?
The InChIKey is QUEXTLRFAKGGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28NO4P/c1-3-5-7-9-12(13,10-8-6-4-2)11(14)18(15,16)17/h11,14H,3-10,13H2,1-2H3,(H2,15,16,17).
What are the key properties of (2-amino-1-hydroxy-2-pentylheptyl)phosphonic acid?
(2-amino-1-hydroxy-2-pentylheptyl)phosphonic acid has a molecular weight of 281.33 g/mol, XLogP of 2.34, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1-hydroxy-2-pentylheptyl)phosphonic acid is sourced from PubChem (CID 87134430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).