methyl-[6-(pentacosanoylamino)hexoxy]phosphinic acid

C32H66NO4P — CID 167537809

IUPACmethyl-[6-(pentacosanoylamino)hexoxy]phosphinic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCCCCOP(C)(=O)O
InChIInChI=1S/C32H66NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-29-32(34)33-30-27-24-25-28-31-37-38(2,35)36/h3-31H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyATWYGJMMFYQMIJ-UHFFFAOYSA-N
MW559.86 g/mol
LogP10.49
Rot. Bonds31

About methyl-[6-(pentacosanoylamino)hexoxy]phosphinic acid

methyl-[6-(pentacosanoylamino)hexoxy]phosphinic acid (PubChem CID 167537809) has the molecular formula C32H66NO4P and a molecular weight of 559.86 g/mol. Its IUPAC name is methyl-[6-(pentacosanoylamino)hexoxy]phosphinic acid.

Molecular Properties

Compound Namemethyl-[6-(pentacosanoylamino)hexoxy]phosphinic acid
PubChem CID167537809
Molecular FormulaC32H66NO4P
Molecular Weight559.86 g/mol
Exact Mass559.47
IUPAC Namemethyl-[6-(pentacosanoylamino)hexoxy]phosphinic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCCCCOP(C)(=O)O
InChIInChI=1S/C32H66NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-29-32(34)33-30-27-24-25-28-31-37-38(2,35)36/h3-31H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyATWYGJMMFYQMIJ-UHFFFAOYSA-N
XLogP10.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.86
LogP ≤ 510.49
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

methyl-[6-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexoxy]phosphinic acid
CID 160766083
tert-butyl-[6-(tetradecanoylamino)hexoxy]phosphinic acid
CID 170389736
6-(hexanoylamino)-N-(7-methoxyheptyl)hexanamide
CID 170966383
N-[12-(decanoylamino)dodecyl]decanamide
CID 142735988
N-[4-(docosanoylamino)butyl]docosanamide
CID 87333313
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-tetradecyloctanamide
CID 151737522
N-[6-(tricosanoylamino)hexyl]tricosanamide
CID 102117558
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703

Frequently Asked Questions

What is the IUPAC name of methyl-[6-(pentacosanoylamino)hexoxy]phosphinic acid?
The IUPAC name of methyl-[6-(pentacosanoylamino)hexoxy]phosphinic acid (CID 167537809) is methyl-[6-(pentacosanoylamino)hexoxy]phosphinic acid.
What is the SMILES notation for methyl-[6-(pentacosanoylamino)hexoxy]phosphinic acid?
The canonical SMILES for methyl-[6-(pentacosanoylamino)hexoxy]phosphinic acid is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCCCCOP(C)(=O)O.
What is the InChIKey of methyl-[6-(pentacosanoylamino)hexoxy]phosphinic acid?
The InChIKey is ATWYGJMMFYQMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H66NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-29-32(34)33-30-27-24-25-28-31-37-38(2,35)36/h3-31H2,1-2H3,(H,33,34)(H,35,36).
What are the key properties of methyl-[6-(pentacosanoylamino)hexoxy]phosphinic acid?
methyl-[6-(pentacosanoylamino)hexoxy]phosphinic acid has a molecular weight of 559.86 g/mol, XLogP of 10.49, 31 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[6-(pentacosanoylamino)hexoxy]phosphinic acid is sourced from PubChem (CID 167537809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).