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

C28H56O6PS+ — CID 151051096

IUPAC[1-carboxy-1-hydroxy-2-propoxy-2-(3-undecylsulfanylundecan-2-yloxy)ethyl]-oxophosphanium
SMILESCCCCCCCCCCCSC(CCCCCCCC)C(C)OC(OCCC)C(O)([PH+]=O)C(=O)O
InChIInChI=1S/C28H55O6PS/c1-5-8-10-12-14-15-16-18-20-23-36-25(21-19-17-13-11-9-6-2)24(4)34-27(33-22-7-3)28(31,35-32)26(29)30/h24-25,27,31H,5-23H2,1-4H3,(H,29,30)/p+1
InChIKeyMEDHCOWANXBMOE-UHFFFAOYSA-O
MW551.79 g/mol
LogP8.32
Rot. Bonds27

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

[1-carboxy-1-hydroxy-2-propoxy-2-(3-undecylsulfanylundecan-2-yloxy)ethyl]-oxophosphanium (PubChem CID 151051096) has the molecular formula C28H56O6PS+ and a molecular weight of 551.79 g/mol. Its IUPAC name is [1-carboxy-1-hydroxy-2-propoxy-2-(3-undecylsulfanylundecan-2-yloxy)ethyl]-oxophosphanium.

Molecular Properties

Compound Name[1-carboxy-1-hydroxy-2-propoxy-2-(3-undecylsulfanylundecan-2-yloxy)ethyl]-oxophosphanium
PubChem CID151051096
Molecular FormulaC28H56O6PS+
Molecular Weight551.79 g/mol
Exact Mass551.35
IUPAC Name[1-carboxy-1-hydroxy-2-propoxy-2-(3-undecylsulfanylundecan-2-yloxy)ethyl]-oxophosphanium
SMILESCCCCCCCCCCCSC(CCCCCCCC)C(C)OC(OCCC)C(O)([PH+]=O)C(=O)O
InChIInChI=1S/C28H55O6PS/c1-5-8-10-12-14-15-16-18-20-23-36-25(21-19-17-13-11-9-6-2)24(4)34-27(33-22-7-3)28(31,35-32)26(29)30/h24-25,27,31H,5-23H2,1-4H3,(H,29,30)/p+1
InChIKeyMEDHCOWANXBMOE-UHFFFAOYSA-O
XLogP8.32
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.79
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[1-carboxy-1-propoxy-2-(3-undecylsulfanyldecan-2-yloxy)ethyl]-oxophosphanium
CID 172685310
[carboxy-[3-(3-dodecylsulfanylnonan-2-yloxy)propoxy]-hydroxymethyl]-oxophosphanium
CID 154131748
[carboxy-propoxy-(3-undecylsulfanylundecan-2-yloxy)methyl]-oxophosphanium
CID 150127417
[carboxy-(3-dodecylsulfanylnonan-2-yloxy)-propoxymethyl]-oxophosphanium
CID 150923899
[1-carboxy-1-hydroxy-2-[3-(3-undecylsulfanyldodecan-2-yloxy)propoxy]ethyl]-oxophosphanium
CID 154129234
[1-carboxy-1-hydroxy-2-(3-undecylsulfanylnonan-2-yloxy)ethyl]-oxo-propoxyphosphanium
CID 151725753
[carboxy-propoxy-(3-undecylsulfanylnonan-2-ylperoxy)methyl]-oxophosphanium
CID 150896861
3-(3-dodecylsulfanyloctan-2-yloxy)-2-phosphoroso-2-propoxypropanoic acid
CID 172743982
[carboxy-(3-dodecylsulfanylundecan-2-ylperoxy)-propoxymethyl]-oxophosphanium
CID 150057192
2-(3-decylsulfanyldodecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetic acid
CID 152650381
[carboxy-(3-dodecylsulfanyldodecan-2-yloxy)-hydroxymethyl]-oxo-propoxyphosphanium
CID 151425290
[3-dodecylsulfanylundecan-2-ylperoxy(propoxy)phosphoryl]formic acid
CID 152675162

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-1-hydroxy-2-propoxy-2-(3-undecylsulfanylundecan-2-yloxy)ethyl]-oxophosphanium?
The IUPAC name of [1-carboxy-1-hydroxy-2-propoxy-2-(3-undecylsulfanylundecan-2-yloxy)ethyl]-oxophosphanium (CID 151051096) is [1-carboxy-1-hydroxy-2-propoxy-2-(3-undecylsulfanylundecan-2-yloxy)ethyl]-oxophosphanium.
What is the SMILES notation for [1-carboxy-1-hydroxy-2-propoxy-2-(3-undecylsulfanylundecan-2-yloxy)ethyl]-oxophosphanium?
The canonical SMILES for [1-carboxy-1-hydroxy-2-propoxy-2-(3-undecylsulfanylundecan-2-yloxy)ethyl]-oxophosphanium is CCCCCCCCCCCSC(CCCCCCCC)C(C)OC(OCCC)C(O)([PH+]=O)C(=O)O.
What is the InChIKey of [1-carboxy-1-hydroxy-2-propoxy-2-(3-undecylsulfanylundecan-2-yloxy)ethyl]-oxophosphanium?
The InChIKey is MEDHCOWANXBMOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H55O6PS/c1-5-8-10-12-14-15-16-18-20-23-36-25(21-19-17-13-11-9-6-2)24(4)34-27(33-22-7-3)28(31,35-32)26(29)30/h24-25,27,31H,5-23H2,1-4H3,(H,29,30)/p+1.
What are the key properties of [1-carboxy-1-hydroxy-2-propoxy-2-(3-undecylsulfanylundecan-2-yloxy)ethyl]-oxophosphanium?
[1-carboxy-1-hydroxy-2-propoxy-2-(3-undecylsulfanylundecan-2-yloxy)ethyl]-oxophosphanium has a molecular weight of 551.79 g/mol, XLogP of 8.32, 27 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-propoxy-2-(3-undecylsulfanylundecan-2-yloxy)ethyl]-oxophosphanium is sourced from PubChem (CID 151051096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).