[(3R)-4-hexadecoxy-3-methoxybutyl]phosphonic acid

C21H45O5P — CID 10364120

IUPAC[(3R)-4-hexadecoxy-3-methoxybutyl]phosphonic acid
SMILESCCCCCCCCCCCCCCCCOC[C@@H](CCP(=O)(O)O)OC
InChIInChI=1S/C21H45O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-26-20-21(25-2)17-19-27(22,23)24/h21H,3-20H2,1-2H3,(H2,22,23,24)/t21-/m1/s1
InChIKeyDWECXZFLPGKJQQ-OAQYLSRUSA-N
MW408.56 g/mol
LogP6.07
Rot. Bonds21

About [(3R)-4-hexadecoxy-3-methoxybutyl]phosphonic acid

[(3R)-4-hexadecoxy-3-methoxybutyl]phosphonic acid (PubChem CID 10364120) has the molecular formula C21H45O5P and a molecular weight of 408.56 g/mol. Its IUPAC name is [(3R)-4-hexadecoxy-3-methoxybutyl]phosphonic acid.

Molecular Properties

Compound Name[(3R)-4-hexadecoxy-3-methoxybutyl]phosphonic acid
PubChem CID10364120
Molecular FormulaC21H45O5P
Molecular Weight408.56 g/mol
Exact Mass408.30
IUPAC Name[(3R)-4-hexadecoxy-3-methoxybutyl]phosphonic acid
SMILESCCCCCCCCCCCCCCCCOC[C@@H](CCP(=O)(O)O)OC
InChIInChI=1S/C21H45O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-26-20-21(25-2)17-19-27(22,23)24/h21H,3-20H2,1-2H3,(H2,22,23,24)/t21-/m1/s1
InChIKeyDWECXZFLPGKJQQ-OAQYLSRUSA-N
XLogP6.07
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.56
LogP ≤ 56.07
H-Bond Donors ≤ 52
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

3-[(4-hexadecoxy-3-methoxybutyl)-hydroxyphosphoryl]propyl-trimethylazanium
CID 132602463
(3S)-4-hexadecoxy-3-methoxybutan-1-ol
CID 11393808
fluoro-(2-methoxy-3-tetradecoxypropoxy)phosphinic acid
CID 11689532
1-(3-hexoxy-2-methoxypropoxy)hexane
CID 163381100
(4-hexadecylsulfanyl-3-methoxybutyl)phosphonic acid
CID 85135224
1-[2-methoxy-4-[methoxy(methyl)phosphoryl]oxybutoxy]hexadecane
CID 57288612
3-[methoxy-(3-methoxy-4-octadecoxybutyl)phosphoryl]oxy-6-methylcyclohexane-1,2,4,5-tetrol
CID 58662993
[(2R)-1-dodecoxy-3-octadecoxypropan-2-yl] dihydrogen phosphate
CID 21275871
(2R)-4-dimethoxyphosphoryl-2-(hexadecoxymethyl)-N-methylbutanamide
CID 87197610
(2R)-3-hexadecoxy-2-methoxypropan-1-ol
CID 10065250
dihydroxy-[(2R)-2-methoxy-3-octadecoxypropoxy]-sulfanylidene-λ5-phosphane
CID 71719457
2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate
CID 24802202

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-hexadecoxy-3-methoxybutyl]phosphonic acid?
The IUPAC name of [(3R)-4-hexadecoxy-3-methoxybutyl]phosphonic acid (CID 10364120) is [(3R)-4-hexadecoxy-3-methoxybutyl]phosphonic acid.
What is the SMILES notation for [(3R)-4-hexadecoxy-3-methoxybutyl]phosphonic acid?
The canonical SMILES for [(3R)-4-hexadecoxy-3-methoxybutyl]phosphonic acid is CCCCCCCCCCCCCCCCOC[C@@H](CCP(=O)(O)O)OC.
What is the InChIKey of [(3R)-4-hexadecoxy-3-methoxybutyl]phosphonic acid?
The InChIKey is DWECXZFLPGKJQQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H45O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-26-20-21(25-2)17-19-27(22,23)24/h21H,3-20H2,1-2H3,(H2,22,23,24)/t21-/m1/s1.
What are the key properties of [(3R)-4-hexadecoxy-3-methoxybutyl]phosphonic acid?
[(3R)-4-hexadecoxy-3-methoxybutyl]phosphonic acid has a molecular weight of 408.56 g/mol, XLogP of 6.07, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-hexadecoxy-3-methoxybutyl]phosphonic acid is sourced from PubChem (CID 10364120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).