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

C29H58O6PS+ — CID 154129234

IUPAC[1-carboxy-1-hydroxy-2-[3-(3-undecylsulfanyldodecan-2-yloxy)propoxy]ethyl]-oxophosphanium
SMILESCCCCCCCCCCCSC(CCCCCCCCC)C(C)OCCCOCC(O)([PH+]=O)C(=O)O
InChIInChI=1S/C29H57O6PS/c1-4-6-8-10-12-13-15-17-19-24-37-27(21-18-16-14-11-9-7-5-2)26(3)35-23-20-22-34-25-29(32,36-33)28(30)31/h26-27,32H,4-25H2,1-3H3,(H,30,31)/p+1
InChIKeySIRLXRLBBUTDAY-UHFFFAOYSA-O
MW565.82 g/mol
LogP8.37
Rot. Bonds29

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

[1-carboxy-1-hydroxy-2-[3-(3-undecylsulfanyldodecan-2-yloxy)propoxy]ethyl]-oxophosphanium (PubChem CID 154129234) has the molecular formula C29H58O6PS+ and a molecular weight of 565.82 g/mol. Its IUPAC name is [1-carboxy-1-hydroxy-2-[3-(3-undecylsulfanyldodecan-2-yloxy)propoxy]ethyl]-oxophosphanium.

Molecular Properties

Compound Name[1-carboxy-1-hydroxy-2-[3-(3-undecylsulfanyldodecan-2-yloxy)propoxy]ethyl]-oxophosphanium
PubChem CID154129234
Molecular FormulaC29H58O6PS+
Molecular Weight565.82 g/mol
Exact Mass565.37
IUPAC Name[1-carboxy-1-hydroxy-2-[3-(3-undecylsulfanyldodecan-2-yloxy)propoxy]ethyl]-oxophosphanium
SMILESCCCCCCCCCCCSC(CCCCCCCCC)C(C)OCCCOCC(O)([PH+]=O)C(=O)O
InChIInChI=1S/C29H57O6PS/c1-4-6-8-10-12-13-15-17-19-24-37-27(21-18-16-14-11-9-7-5-2)26(3)35-23-20-22-34-25-29(32,36-33)28(30)31/h26-27,32H,4-25H2,1-3H3,(H,30,31)/p+1
InChIKeySIRLXRLBBUTDAY-UHFFFAOYSA-O
XLogP8.37
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.82
LogP ≤ 58.37
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'}

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Related Compounds

[carboxy-[3-(3-dodecylsulfanylnonan-2-yloxy)propoxy]-hydroxymethyl]-oxophosphanium
CID 154131748
[1-carboxy-2-[3-(3-dodecylsulfonyldecan-2-yloxy)propoxy]-1-hydroxyethyl]-oxophosphanium
CID 154144362
3-decylsulfanyl-2-[3-[3-(3-decylsulfanyldecan-2-yloxy)propoxy]propoxy]decane
CID 142755598
[1-carboxy-1-hydroxy-2-propoxy-2-(3-undecylsulfanylundecan-2-yloxy)ethyl]-oxophosphanium
CID 151051096
[1-carboxy-1-propoxy-2-(3-undecylsulfanyldecan-2-yloxy)ethyl]-oxophosphanium
CID 172685310
[1-carboxy-1-hydroxy-2-[3-[10-(3-phenoxyhexylsulfanyl)decan-2-yloxy]propoxy]ethyl]-oxophosphanium
CID 150903647
[1-carboxy-1-hydroxy-2-(3-undecylsulfanylnonan-2-yloxy)ethyl]-oxo-propoxyphosphanium
CID 151725753
[carboxy-propoxy-(3-undecylsulfanylundecan-2-yloxy)methyl]-oxophosphanium
CID 150127417
[carboxy-(3-dodecylsulfanylnonan-2-yloxy)-propoxymethyl]-oxophosphanium
CID 150923899
3-(3-decylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941541
3-(3-undecylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941544
[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-(3-undecylsulfanyldodecan-2-yloxy)propoxy]ethyl]-oxophosphanium?
The IUPAC name of [1-carboxy-1-hydroxy-2-[3-(3-undecylsulfanyldodecan-2-yloxy)propoxy]ethyl]-oxophosphanium (CID 154129234) is [1-carboxy-1-hydroxy-2-[3-(3-undecylsulfanyldodecan-2-yloxy)propoxy]ethyl]-oxophosphanium.
What is the SMILES notation for [1-carboxy-1-hydroxy-2-[3-(3-undecylsulfanyldodecan-2-yloxy)propoxy]ethyl]-oxophosphanium?
The canonical SMILES for [1-carboxy-1-hydroxy-2-[3-(3-undecylsulfanyldodecan-2-yloxy)propoxy]ethyl]-oxophosphanium is CCCCCCCCCCCSC(CCCCCCCCC)C(C)OCCCOCC(O)([PH+]=O)C(=O)O.
What is the InChIKey of [1-carboxy-1-hydroxy-2-[3-(3-undecylsulfanyldodecan-2-yloxy)propoxy]ethyl]-oxophosphanium?
The InChIKey is SIRLXRLBBUTDAY-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H57O6PS/c1-4-6-8-10-12-13-15-17-19-24-37-27(21-18-16-14-11-9-7-5-2)26(3)35-23-20-22-34-25-29(32,36-33)28(30)31/h26-27,32H,4-25H2,1-3H3,(H,30,31)/p+1.
What are the key properties of [1-carboxy-1-hydroxy-2-[3-(3-undecylsulfanyldodecan-2-yloxy)propoxy]ethyl]-oxophosphanium?
[1-carboxy-1-hydroxy-2-[3-(3-undecylsulfanyldodecan-2-yloxy)propoxy]ethyl]-oxophosphanium has a molecular weight of 565.82 g/mol, XLogP of 8.37, 29 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-(3-undecylsulfanyldodecan-2-yloxy)propoxy]ethyl]-oxophosphanium is sourced from PubChem (CID 154129234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).