[1-[2-(dimethylamino)-1-hydroxyethyl]-2-docos-13-enylcyclopropyl]phosphonic acid

C29H58NO4P — CID 54457002

IUPAC[1-[2-(dimethylamino)-1-hydroxyethyl]-2-docos-13-enylcyclopropyl]phosphonic acid
SMILESCCCCCCCCC=CCCCCCCCCCCCCC1CC1(C(O)CN(C)C)P(=O)(O)O
InChIInChI=1S/C29H58NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-25-29(27,35(32,33)34)28(31)26-30(2)3/h11-12,27-28,31H,4-10,13-26H2,1-3H3,(H2,32,33,34)
InChIKeyWYWYWNNHWMFZAU-UHFFFAOYSA-N
MW515.76 g/mol
LogP7.83
Rot. Bonds24

About [1-[2-(dimethylamino)-1-hydroxyethyl]-2-docos-13-enylcyclopropyl]phosphonic acid

[1-[2-(dimethylamino)-1-hydroxyethyl]-2-docos-13-enylcyclopropyl]phosphonic acid (PubChem CID 54457002) has the molecular formula C29H58NO4P and a molecular weight of 515.76 g/mol. Its IUPAC name is [1-[2-(dimethylamino)-1-hydroxyethyl]-2-docos-13-enylcyclopropyl]phosphonic acid.

Molecular Properties

Compound Name[1-[2-(dimethylamino)-1-hydroxyethyl]-2-docos-13-enylcyclopropyl]phosphonic acid
PubChem CID54457002
Molecular FormulaC29H58NO4P
Molecular Weight515.76 g/mol
Exact Mass515.41
IUPAC Name[1-[2-(dimethylamino)-1-hydroxyethyl]-2-docos-13-enylcyclopropyl]phosphonic acid
SMILESCCCCCCCCC=CCCCCCCCCCCCCC1CC1(C(O)CN(C)C)P(=O)(O)O
InChIInChI=1S/C29H58NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-25-29(27,35(32,33)34)28(31)26-30(2)3/h11-12,27-28,31H,4-10,13-26H2,1-3H3,(H2,32,33,34)
InChIKeyWYWYWNNHWMFZAU-UHFFFAOYSA-N
XLogP7.83
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.76
LogP ≤ 57.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-[2-(dimethylamino)-1-hydroxyethyl]-2-docos-13-enylcyclopropyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(Dimethylamino)-1-hydroxyethyl]hexacos-17-enylphosphonic acid
CID 54040960
2-[Hydroxy-[2-(hydroxymethyl)icosa-11,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 54281457
2-[Hydroxy-[2-(hydroxymethyl)icos-11-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 54294759
[1-[2-(dimethylamino)-1-hydroxyethyl]-2-[(Z)-docos-13-enyl]cyclopropyl]phosphonic acid
CID 67782005
[(9Z,28Z)-19-[(1S)-1,2-dihydroxyethyl]heptatriaconta-9,28-dien-19-yl] 1-(trimethylazaniumyl)butan-2-yl phosphate
CID 87150903
[(Z)-2-hydroxy-2-[(Z)-octadec-9-enyl]-1-phosphonoicos-11-enyl]-trimethylazanium
CID 87601621
[(14E)-3-heptyl-2-hydroxy-2-phosphonoheptadeca-14,16-dienyl]-trimethylazanium
CID 88203855
[(17E)-2-hydroxy-2-phosphono-3-propylicosa-17,19-dienyl]-trimethylazanium
CID 88203856
[(10E)-3-heptyl-2-hydroxy-2-phosphonotrideca-10,12-dienyl]-trimethylazanium
CID 88203860
[(14E)-2-hydroxy-3-nonyl-2-phosphonoheptadeca-14,16-dienyl]-trimethylazanium
CID 88205030
[(18E)-2-hydroxy-2-phosphono-3-propylhenicosa-18,20-dienyl]-trimethylazanium
CID 88205032
[(15E)-3-hexyl-2-hydroxy-2-phosphonooctadeca-15,17-dienyl]-trimethylazanium
CID 88205037

Frequently Asked Questions

What is the IUPAC name of [1-[2-(dimethylamino)-1-hydroxyethyl]-2-docos-13-enylcyclopropyl]phosphonic acid?
The IUPAC name of [1-[2-(dimethylamino)-1-hydroxyethyl]-2-docos-13-enylcyclopropyl]phosphonic acid (CID 54457002) is [1-[2-(dimethylamino)-1-hydroxyethyl]-2-docos-13-enylcyclopropyl]phosphonic acid.
What is the SMILES notation for [1-[2-(dimethylamino)-1-hydroxyethyl]-2-docos-13-enylcyclopropyl]phosphonic acid?
The canonical SMILES for [1-[2-(dimethylamino)-1-hydroxyethyl]-2-docos-13-enylcyclopropyl]phosphonic acid is CCCCCCCCC=CCCCCCCCCCCCCC1CC1(C(O)CN(C)C)P(=O)(O)O.
What is the InChIKey of [1-[2-(dimethylamino)-1-hydroxyethyl]-2-docos-13-enylcyclopropyl]phosphonic acid?
The InChIKey is WYWYWNNHWMFZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-25-29(27,35(32,33)34)28(31)26-30(2)3/h11-12,27-28,31H,4-10,13-26H2,1-3H3,(H2,32,33,34).
What are the key properties of [1-[2-(dimethylamino)-1-hydroxyethyl]-2-docos-13-enylcyclopropyl]phosphonic acid?
[1-[2-(dimethylamino)-1-hydroxyethyl]-2-docos-13-enylcyclopropyl]phosphonic acid has a molecular weight of 515.76 g/mol, XLogP of 7.83, 24 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(dimethylamino)-1-hydroxyethyl]-2-docos-13-enylcyclopropyl]phosphonic acid is sourced from PubChem (CID 54457002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).