2-[4,6-dicarboxy-2-ethyl-9-(2-hydroxyethoxy)-8-methyl-9-oxononanoyl]oxyethyl-trimethylphosphanium

C21H38O9P+ — CID 121284816

IUPAC2-[4,6-dicarboxy-2-ethyl-9-(2-hydroxyethoxy)-8-methyl-9-oxononanoyl]oxyethyl-trimethylphosphanium
SMILESCCC(CC(CC(CC(C)C(=O)OCCO)C(=O)O)C(=O)O)C(=O)OCC[P+](C)(C)C
InChIInChI=1S/C21H37O9P/c1-6-15(21(28)30-9-10-31(3,4)5)12-17(19(25)26)13-16(18(23)24)11-14(2)20(27)29-8-7-22/h14-17,22H,6-13H2,1-5H3,(H-,23,24,25,26)/p+1
InChIKeyHHFALOQQDNSSMF-UHFFFAOYSA-O
MW465.50 g/mol
LogP2.21
Rot. Bonds16

About 2-[4,6-dicarboxy-2-ethyl-9-(2-hydroxyethoxy)-8-methyl-9-oxononanoyl]oxyethyl-trimethylphosphanium

2-[4,6-dicarboxy-2-ethyl-9-(2-hydroxyethoxy)-8-methyl-9-oxononanoyl]oxyethyl-trimethylphosphanium (PubChem CID 121284816) has the molecular formula C21H38O9P+ and a molecular weight of 465.50 g/mol. Its IUPAC name is 2-[4,6-dicarboxy-2-ethyl-9-(2-hydroxyethoxy)-8-methyl-9-oxononanoyl]oxyethyl-trimethylphosphanium.

Molecular Properties

Compound Name2-[4,6-dicarboxy-2-ethyl-9-(2-hydroxyethoxy)-8-methyl-9-oxononanoyl]oxyethyl-trimethylphosphanium
PubChem CID121284816
Molecular FormulaC21H38O9P+
Molecular Weight465.50 g/mol
Exact Mass465.22
IUPAC Name2-[4,6-dicarboxy-2-ethyl-9-(2-hydroxyethoxy)-8-methyl-9-oxononanoyl]oxyethyl-trimethylphosphanium
SMILESCCC(CC(CC(CC(C)C(=O)OCCO)C(=O)O)C(=O)O)C(=O)OCC[P+](C)(C)C
InChIInChI=1S/C21H37O9P/c1-6-15(21(28)30-9-10-31(3,4)5)12-17(19(25)26)13-16(18(23)24)11-14(2)20(27)29-8-7-22/h14-17,22H,6-13H2,1-5H3,(H-,23,24,25,26)/p+1
InChIKeyHHFALOQQDNSSMF-UHFFFAOYSA-O
XLogP2.21
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-carboxy-2-ethyl-7-(2-hydroxyethoxy)-6-methyl-7-oxoheptanoyl]oxyethyl-trimethylphosphanium
CID 121284810
4-(2-hydroxyethoxycarbonyl)-2-methylhexanoic acid
CID 176620602
1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-4-methylpentanedioate
CID 22892400
pentakis(2-methoxyethyl) 1-methylundecane-1,3,5,7,9-pentacarboxylate
CID 166057614
dibutyl 2-ethyl-4-methylpentanedioate
CID 146956959
2-hydroxyethyl 6-amino-2-ethyl-5-methyl-6-oxohexanoate
CID 22892686
2-hydroxyethyl 2,4-dimethylpentanoate
CID 118601483
1-O-(2-hydroxypropyl) 5-O-(3-methylbutyl) 4-ethyl-2-methylpentanedioate
CID 54187817
icosakis(2-prop-2-enoyloxyethyl) 1-methylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 58241540
octakis(2-cyanoethyl) 1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylate
CID 140595854
1-methylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxylic acid
CID 123247671
2-hydroxyethyl 2-ethylhexanoate
CID 10397600

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-dicarboxy-2-ethyl-9-(2-hydroxyethoxy)-8-methyl-9-oxononanoyl]oxyethyl-trimethylphosphanium?
The IUPAC name of 2-[4,6-dicarboxy-2-ethyl-9-(2-hydroxyethoxy)-8-methyl-9-oxononanoyl]oxyethyl-trimethylphosphanium (CID 121284816) is 2-[4,6-dicarboxy-2-ethyl-9-(2-hydroxyethoxy)-8-methyl-9-oxononanoyl]oxyethyl-trimethylphosphanium.
What is the SMILES notation for 2-[4,6-dicarboxy-2-ethyl-9-(2-hydroxyethoxy)-8-methyl-9-oxononanoyl]oxyethyl-trimethylphosphanium?
The canonical SMILES for 2-[4,6-dicarboxy-2-ethyl-9-(2-hydroxyethoxy)-8-methyl-9-oxononanoyl]oxyethyl-trimethylphosphanium is CCC(CC(CC(CC(C)C(=O)OCCO)C(=O)O)C(=O)O)C(=O)OCC[P+](C)(C)C.
What is the InChIKey of 2-[4,6-dicarboxy-2-ethyl-9-(2-hydroxyethoxy)-8-methyl-9-oxononanoyl]oxyethyl-trimethylphosphanium?
The InChIKey is HHFALOQQDNSSMF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H37O9P/c1-6-15(21(28)30-9-10-31(3,4)5)12-17(19(25)26)13-16(18(23)24)11-14(2)20(27)29-8-7-22/h14-17,22H,6-13H2,1-5H3,(H-,23,24,25,26)/p+1.
What are the key properties of 2-[4,6-dicarboxy-2-ethyl-9-(2-hydroxyethoxy)-8-methyl-9-oxononanoyl]oxyethyl-trimethylphosphanium?
2-[4,6-dicarboxy-2-ethyl-9-(2-hydroxyethoxy)-8-methyl-9-oxononanoyl]oxyethyl-trimethylphosphanium has a molecular weight of 465.50 g/mol, XLogP of 2.21, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-dicarboxy-2-ethyl-9-(2-hydroxyethoxy)-8-methyl-9-oxononanoyl]oxyethyl-trimethylphosphanium is sourced from PubChem (CID 121284816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).