4-[2-(dimethylamino)-1-hydroxyethyl]hexacos-17-enylphosphonic acid

C30H62NO4P — CID 54040960

IUPAC4-[2-(dimethylamino)-1-hydroxyethyl]hexacos-17-enylphosphonic acid
SMILESCCCCCCCCC=CCCCCCCCCCCCCC(CCCP(=O)(O)O)C(O)CN(C)C
InChIInChI=1S/C30H62NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-29(30(32)28-31(2)3)26-24-27-36(33,34)35/h11-12,29-30,32H,4-10,13-28H2,1-3H3,(H2,33,34,35)
InChIKeyLMHOUMKJFIJTML-UHFFFAOYSA-N
MW531.80 g/mol
LogP8.47
Rot. Bonds27

About 4-[2-(dimethylamino)-1-hydroxyethyl]hexacos-17-enylphosphonic acid

4-[2-(dimethylamino)-1-hydroxyethyl]hexacos-17-enylphosphonic acid (PubChem CID 54040960) has the molecular formula C30H62NO4P and a molecular weight of 531.80 g/mol. Its IUPAC name is 4-[2-(dimethylamino)-1-hydroxyethyl]hexacos-17-enylphosphonic acid.

Molecular Properties

Compound Name4-[2-(dimethylamino)-1-hydroxyethyl]hexacos-17-enylphosphonic acid
PubChem CID54040960
Molecular FormulaC30H62NO4P
Molecular Weight531.80 g/mol
Exact Mass531.44
IUPAC Name4-[2-(dimethylamino)-1-hydroxyethyl]hexacos-17-enylphosphonic acid
SMILESCCCCCCCCC=CCCCCCCCCCCCCC(CCCP(=O)(O)O)C(O)CN(C)C
InChIInChI=1S/C30H62NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-29(30(32)28-31(2)3)26-24-27-36(33,34)35/h11-12,29-30,32H,4-10,13-28H2,1-3H3,(H2,33,34,35)
InChIKeyLMHOUMKJFIJTML-UHFFFAOYSA-N
XLogP8.47
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.80
LogP ≤ 58.47
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'}

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Related Compounds

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-docos-13-enylcyclopropyl]phosphonic acid
CID 54457002
[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 4-[2-(dimethylamino)-1-hydroxyethyl]hexacos-17-enylphosphonic acid?
The IUPAC name of 4-[2-(dimethylamino)-1-hydroxyethyl]hexacos-17-enylphosphonic acid (CID 54040960) is 4-[2-(dimethylamino)-1-hydroxyethyl]hexacos-17-enylphosphonic acid.
What is the SMILES notation for 4-[2-(dimethylamino)-1-hydroxyethyl]hexacos-17-enylphosphonic acid?
The canonical SMILES for 4-[2-(dimethylamino)-1-hydroxyethyl]hexacos-17-enylphosphonic acid is CCCCCCCCC=CCCCCCCCCCCCCC(CCCP(=O)(O)O)C(O)CN(C)C.
What is the InChIKey of 4-[2-(dimethylamino)-1-hydroxyethyl]hexacos-17-enylphosphonic acid?
The InChIKey is LMHOUMKJFIJTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H62NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-29(30(32)28-31(2)3)26-24-27-36(33,34)35/h11-12,29-30,32H,4-10,13-28H2,1-3H3,(H2,33,34,35).
What are the key properties of 4-[2-(dimethylamino)-1-hydroxyethyl]hexacos-17-enylphosphonic acid?
4-[2-(dimethylamino)-1-hydroxyethyl]hexacos-17-enylphosphonic acid has a molecular weight of 531.80 g/mol, XLogP of 8.47, 27 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)-1-hydroxyethyl]hexacos-17-enylphosphonic acid is sourced from PubChem (CID 54040960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).