[1-carboxy-1-hydroxy-2-(3-undecylsulfanylnonan-2-yloxy)ethyl]-oxo-propoxyphosphanium

C26H52O6PS+ — CID 151725753

IUPAC[1-carboxy-1-hydroxy-2-(3-undecylsulfanylnonan-2-yloxy)ethyl]-oxo-propoxyphosphanium
SMILESCCCCCCCCCCCSC(CCCCCC)C(C)OCC(O)(C(=O)O)[P+](=O)OCCC
InChIInChI=1S/C26H51O6PS/c1-5-8-10-12-13-14-15-16-18-21-34-24(19-17-11-9-6-2)23(4)31-22-26(29,25(27)28)33(30)32-20-7-3/h23-24,29H,5-22H2,1-4H3/p+1
InChIKeyADOKTBXNHQHQDN-UHFFFAOYSA-O
MW523.74 g/mol
LogP7.94
Rot. Bonds25

About [1-carboxy-1-hydroxy-2-(3-undecylsulfanylnonan-2-yloxy)ethyl]-oxo-propoxyphosphanium

[1-carboxy-1-hydroxy-2-(3-undecylsulfanylnonan-2-yloxy)ethyl]-oxo-propoxyphosphanium (PubChem CID 151725753) has the molecular formula C26H52O6PS+ and a molecular weight of 523.74 g/mol. Its IUPAC name is [1-carboxy-1-hydroxy-2-(3-undecylsulfanylnonan-2-yloxy)ethyl]-oxo-propoxyphosphanium.

Molecular Properties

Compound Name[1-carboxy-1-hydroxy-2-(3-undecylsulfanylnonan-2-yloxy)ethyl]-oxo-propoxyphosphanium
PubChem CID151725753
Molecular FormulaC26H52O6PS+
Molecular Weight523.74 g/mol
Exact Mass523.32
IUPAC Name[1-carboxy-1-hydroxy-2-(3-undecylsulfanylnonan-2-yloxy)ethyl]-oxo-propoxyphosphanium
SMILESCCCCCCCCCCCSC(CCCCCC)C(C)OCC(O)(C(=O)O)[P+](=O)OCCC
InChIInChI=1S/C26H51O6PS/c1-5-8-10-12-13-14-15-16-18-21-34-24(19-17-11-9-6-2)23(4)31-22-26(29,25(27)28)33(30)32-20-7-3/h23-24,29H,5-22H2,1-4H3/p+1
InChIKeyADOKTBXNHQHQDN-UHFFFAOYSA-O
XLogP7.94
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.74
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-carboxy-1-hydroxy-2-(3-undecylsulfanylnonan-2-yloxy)ethyl]-oxo-propoxyphosphanium 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

[carboxy-(3-dodecylsulfanyldodecan-2-yloxy)-hydroxymethyl]-oxo-propoxyphosphanium
CID 151425290
[1-carboxy-1-(3-dodecylsulfanylundecan-2-yloxy)-2-hydroxyethyl]-oxo-propoxyphosphanium
CID 57057774
[1-(3-decylsulfanyldodecan-2-yloxy)-1-hydroxy-2-methoxy-2-oxoethyl]-oxo-propoxyphosphanium
CID 150541986
[1-carboxy-1-propoxy-2-(3-undecylsulfanyldecan-2-yloxy)ethyl]-oxophosphanium
CID 172685310
3-(3-dodecylsulfanyloctan-2-yloxy)-2-phosphoroso-2-propoxypropanoic acid
CID 172743982
[1-carboxy-1-hydroxy-2-propoxy-2-(3-undecylsulfanylundecan-2-yloxy)ethyl]-oxophosphanium
CID 151051096
[carboxy-[3-(3-dodecylsulfanylnonan-2-yloxy)propoxy]-hydroxymethyl]-oxophosphanium
CID 154131748
[1-carboxy-1-hydroxy-2-[3-(3-undecylsulfanyldodecan-2-yloxy)propoxy]ethyl]-oxophosphanium
CID 154129234
[carboxy-propoxy-(3-undecylsulfanylundecan-2-yloxy)methyl]-oxophosphanium
CID 150127417
[carboxy-(3-dodecylsulfanylnonan-2-yloxy)-propoxymethyl]-oxophosphanium
CID 150923899
[3-dodecylsulfanylundecan-2-ylperoxy(propoxy)phosphoryl]formic acid
CID 152675162
[carboxy-propoxy-(3-undecylsulfanylnonan-2-ylperoxy)methyl]-oxophosphanium
CID 150896861

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-1-hydroxy-2-(3-undecylsulfanylnonan-2-yloxy)ethyl]-oxo-propoxyphosphanium?
The IUPAC name of [1-carboxy-1-hydroxy-2-(3-undecylsulfanylnonan-2-yloxy)ethyl]-oxo-propoxyphosphanium (CID 151725753) is [1-carboxy-1-hydroxy-2-(3-undecylsulfanylnonan-2-yloxy)ethyl]-oxo-propoxyphosphanium.
What is the SMILES notation for [1-carboxy-1-hydroxy-2-(3-undecylsulfanylnonan-2-yloxy)ethyl]-oxo-propoxyphosphanium?
The canonical SMILES for [1-carboxy-1-hydroxy-2-(3-undecylsulfanylnonan-2-yloxy)ethyl]-oxo-propoxyphosphanium is CCCCCCCCCCCSC(CCCCCC)C(C)OCC(O)(C(=O)O)[P+](=O)OCCC.
What is the InChIKey of [1-carboxy-1-hydroxy-2-(3-undecylsulfanylnonan-2-yloxy)ethyl]-oxo-propoxyphosphanium?
The InChIKey is ADOKTBXNHQHQDN-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H51O6PS/c1-5-8-10-12-13-14-15-16-18-21-34-24(19-17-11-9-6-2)23(4)31-22-26(29,25(27)28)33(30)32-20-7-3/h23-24,29H,5-22H2,1-4H3/p+1.
What are the key properties of [1-carboxy-1-hydroxy-2-(3-undecylsulfanylnonan-2-yloxy)ethyl]-oxo-propoxyphosphanium?
[1-carboxy-1-hydroxy-2-(3-undecylsulfanylnonan-2-yloxy)ethyl]-oxo-propoxyphosphanium has a molecular weight of 523.74 g/mol, XLogP of 7.94, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-1-hydroxy-2-(3-undecylsulfanylnonan-2-yloxy)ethyl]-oxo-propoxyphosphanium is sourced from PubChem (CID 151725753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).