chloro-(2-methoxycarbonyloxy-3-octadecoxypropoxy)phosphinic acid

C23H46ClO7P — CID 54015026

IUPACchloro-(2-methoxycarbonyloxy-3-octadecoxypropoxy)phosphinic acid
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)Cl)OC(=O)OC
InChIInChI=1S/C23H46ClO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-20-22(31-23(25)28-2)21-30-32(24,26)27/h22H,3-21H2,1-2H3,(H,26,27)
InChIKeyKVAKMBPGEFROEY-UHFFFAOYSA-N
MW501.04 g/mol
LogP7.77
Rot. Bonds23

About chloro-(2-methoxycarbonyloxy-3-octadecoxypropoxy)phosphinic acid

chloro-(2-methoxycarbonyloxy-3-octadecoxypropoxy)phosphinic acid (PubChem CID 54015026) has the molecular formula C23H46ClO7P and a molecular weight of 501.04 g/mol. Its IUPAC name is chloro-(2-methoxycarbonyloxy-3-octadecoxypropoxy)phosphinic acid.

Molecular Properties

Compound Namechloro-(2-methoxycarbonyloxy-3-octadecoxypropoxy)phosphinic acid
PubChem CID54015026
Molecular FormulaC23H46ClO7P
Molecular Weight501.04 g/mol
Exact Mass500.27
IUPAC Namechloro-(2-methoxycarbonyloxy-3-octadecoxypropoxy)phosphinic acid
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)Cl)OC(=O)OC
InChIInChI=1S/C23H46ClO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-20-22(31-23(25)28-2)21-30-32(24,26)27/h22H,3-21H2,1-2H3,(H,26,27)
InChIKeyKVAKMBPGEFROEY-UHFFFAOYSA-N
XLogP7.77
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.04
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(1-hydroxy-3-tetradecoxypropan-2-yl) methyl carbonate
CID 54143441
(2-methoxycarbonyloxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 88694898
[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] docosanoate
CID 52929647
[(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] heptadecanoate
CID 52929645
(1-hexadecoxy-3-phosphonooxypropan-2-yl) tetradecanoate
CID 10054421
fluoro-(2-methoxy-3-tetradecoxypropoxy)phosphinic acid
CID 11689532
1-(3-dichlorophosphoryloxy-2-hexoxypropoxy)hexane
CID 10738337
2,3-didecoxypropyl dihydrogen phosphate
CID 87439612
1-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium
CID 54309775
2-[(2-chloroacetyl)amino]ethyl (2-methoxy-3-octadecoxypropyl) hydrogen phosphate
CID 88685812
[(2R)-1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-decoxypropan-2-yl] acetate
CID 125496986
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] acetate
CID 86289571

Frequently Asked Questions

What is the IUPAC name of chloro-(2-methoxycarbonyloxy-3-octadecoxypropoxy)phosphinic acid?
The IUPAC name of chloro-(2-methoxycarbonyloxy-3-octadecoxypropoxy)phosphinic acid (CID 54015026) is chloro-(2-methoxycarbonyloxy-3-octadecoxypropoxy)phosphinic acid.
What is the SMILES notation for chloro-(2-methoxycarbonyloxy-3-octadecoxypropoxy)phosphinic acid?
The canonical SMILES for chloro-(2-methoxycarbonyloxy-3-octadecoxypropoxy)phosphinic acid is CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)Cl)OC(=O)OC.
What is the InChIKey of chloro-(2-methoxycarbonyloxy-3-octadecoxypropoxy)phosphinic acid?
The InChIKey is KVAKMBPGEFROEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46ClO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-20-22(31-23(25)28-2)21-30-32(24,26)27/h22H,3-21H2,1-2H3,(H,26,27).
What are the key properties of chloro-(2-methoxycarbonyloxy-3-octadecoxypropoxy)phosphinic acid?
chloro-(2-methoxycarbonyloxy-3-octadecoxypropoxy)phosphinic acid has a molecular weight of 501.04 g/mol, XLogP of 7.77, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-(2-methoxycarbonyloxy-3-octadecoxypropoxy)phosphinic acid is sourced from PubChem (CID 54015026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).