[1-carboxy-1-propoxy-2-(3-undecylsulfanyldecan-2-yloxy)ethyl]-oxophosphanium

C27H54O5PS+ — CID 172685310

IUPAC[1-carboxy-1-propoxy-2-(3-undecylsulfanyldecan-2-yloxy)ethyl]-oxophosphanium
SMILESCCCCCCCCCCCSC(CCCCCCC)C(C)OCC(OCCC)([PH+]=O)C(=O)O
InChIInChI=1S/C27H53O5PS/c1-5-8-10-12-13-14-15-17-19-22-34-25(20-18-16-11-9-6-2)24(4)31-23-27(33-30,26(28)29)32-21-7-3/h24-25H,5-23H2,1-4H3,(H,28,29)/p+1
InChIKeyKQYJVFKROMZDHT-UHFFFAOYSA-O
MW521.77 g/mol
LogP8.62
Rot. Bonds26

About [1-carboxy-1-propoxy-2-(3-undecylsulfanyldecan-2-yloxy)ethyl]-oxophosphanium

[1-carboxy-1-propoxy-2-(3-undecylsulfanyldecan-2-yloxy)ethyl]-oxophosphanium (PubChem CID 172685310) has the molecular formula C27H54O5PS+ and a molecular weight of 521.77 g/mol. Its IUPAC name is [1-carboxy-1-propoxy-2-(3-undecylsulfanyldecan-2-yloxy)ethyl]-oxophosphanium.

Molecular Properties

Compound Name[1-carboxy-1-propoxy-2-(3-undecylsulfanyldecan-2-yloxy)ethyl]-oxophosphanium
PubChem CID172685310
Molecular FormulaC27H54O5PS+
Molecular Weight521.77 g/mol
Exact Mass521.34
IUPAC Name[1-carboxy-1-propoxy-2-(3-undecylsulfanyldecan-2-yloxy)ethyl]-oxophosphanium
SMILESCCCCCCCCCCCSC(CCCCCCC)C(C)OCC(OCCC)([PH+]=O)C(=O)O
InChIInChI=1S/C27H53O5PS/c1-5-8-10-12-13-14-15-17-19-22-34-25(20-18-16-11-9-6-2)24(4)31-23-27(33-30,26(28)29)32-21-7-3/h24-25H,5-23H2,1-4H3,(H,28,29)/p+1
InChIKeyKQYJVFKROMZDHT-UHFFFAOYSA-O
XLogP8.62
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.77
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-carboxy-1-propoxy-2-(3-undecylsulfanyldecan-2-yloxy)ethyl]-oxophosphanium 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

[1-carboxy-2-(3-dodecylsulfinyldecan-2-yloxy)-1-propoxyethyl]-oxophosphanium
CID 172711238
3-(3-dodecylsulfanyloctan-2-yloxy)-2-phosphoroso-2-propoxypropanoic acid
CID 172743982
[carboxy-(3-dodecylsulfanylnonan-2-yloxy)-propoxymethyl]-oxophosphanium
CID 150923899
[carboxy-propoxy-(3-undecylsulfanylundecan-2-yloxy)methyl]-oxophosphanium
CID 150127417
[carboxy-propoxy-(3-undecylsulfanylnonan-2-ylperoxy)methyl]-oxophosphanium
CID 150896861
[carboxy-(3-dodecylsulfanylundecan-2-ylperoxy)-propoxymethyl]-oxophosphanium
CID 150057192
[carboxy-[3-(3-dodecylsulfanylnonan-2-yloxy)propoxy]-hydroxymethyl]-oxophosphanium
CID 154131748
[1-carboxy-1-hydroxy-2-propoxy-2-(3-undecylsulfanylundecan-2-yloxy)ethyl]-oxophosphanium
CID 151051096
[1-carboxy-1-hydroxy-2-(3-undecylsulfanylnonan-2-yloxy)ethyl]-oxo-propoxyphosphanium
CID 151725753
[1-carboxy-1-hydroxy-2-[3-(3-undecylsulfanyldodecan-2-yloxy)propoxy]ethyl]-oxophosphanium
CID 154129234
2-(3-decylsulfanyldodecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetic acid
CID 152650381
[2-(2,2-dimethylpropoxy)-2-oxo-1-propoxy-1-(3-undecylsulfanyldecan-2-ylperoxy)ethyl]-oxophosphanium
CID 151621718

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-1-propoxy-2-(3-undecylsulfanyldecan-2-yloxy)ethyl]-oxophosphanium?
The IUPAC name of [1-carboxy-1-propoxy-2-(3-undecylsulfanyldecan-2-yloxy)ethyl]-oxophosphanium (CID 172685310) is [1-carboxy-1-propoxy-2-(3-undecylsulfanyldecan-2-yloxy)ethyl]-oxophosphanium.
What is the SMILES notation for [1-carboxy-1-propoxy-2-(3-undecylsulfanyldecan-2-yloxy)ethyl]-oxophosphanium?
The canonical SMILES for [1-carboxy-1-propoxy-2-(3-undecylsulfanyldecan-2-yloxy)ethyl]-oxophosphanium is CCCCCCCCCCCSC(CCCCCCC)C(C)OCC(OCCC)([PH+]=O)C(=O)O.
What is the InChIKey of [1-carboxy-1-propoxy-2-(3-undecylsulfanyldecan-2-yloxy)ethyl]-oxophosphanium?
The InChIKey is KQYJVFKROMZDHT-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H53O5PS/c1-5-8-10-12-13-14-15-17-19-22-34-25(20-18-16-11-9-6-2)24(4)31-23-27(33-30,26(28)29)32-21-7-3/h24-25H,5-23H2,1-4H3,(H,28,29)/p+1.
What are the key properties of [1-carboxy-1-propoxy-2-(3-undecylsulfanyldecan-2-yloxy)ethyl]-oxophosphanium?
[1-carboxy-1-propoxy-2-(3-undecylsulfanyldecan-2-yloxy)ethyl]-oxophosphanium has a molecular weight of 521.77 g/mol, XLogP of 8.62, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-1-propoxy-2-(3-undecylsulfanyldecan-2-yloxy)ethyl]-oxophosphanium is sourced from PubChem (CID 172685310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).