2-[4-carboxy-2-ethyl-7-(2-hydroxyethoxy)-6-methyl-7-oxoheptanoyl]oxyethyl-trimethylphosphanium

C18H34O7P+ — CID 121284810

IUPAC2-[4-carboxy-2-ethyl-7-(2-hydroxyethoxy)-6-methyl-7-oxoheptanoyl]oxyethyl-trimethylphosphanium
SMILESCCC(CC(CC(C)C(=O)OCCO)C(=O)O)C(=O)OCC[P+](C)(C)C
InChIInChI=1S/C18H33O7P/c1-6-14(18(23)25-9-10-26(3,4)5)12-15(16(20)21)11-13(2)17(22)24-8-7-19/h13-15,19H,6-12H2,1-5H3/p+1
InChIKeyMKSWWZXXHBPZDI-UHFFFAOYSA-O
MW393.44 g/mol
LogP2.12
Rot. Bonds13

About 2-[4-carboxy-2-ethyl-7-(2-hydroxyethoxy)-6-methyl-7-oxoheptanoyl]oxyethyl-trimethylphosphanium

2-[4-carboxy-2-ethyl-7-(2-hydroxyethoxy)-6-methyl-7-oxoheptanoyl]oxyethyl-trimethylphosphanium (PubChem CID 121284810) has the molecular formula C18H34O7P+ and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[4-carboxy-2-ethyl-7-(2-hydroxyethoxy)-6-methyl-7-oxoheptanoyl]oxyethyl-trimethylphosphanium.

Molecular Properties

Compound Name2-[4-carboxy-2-ethyl-7-(2-hydroxyethoxy)-6-methyl-7-oxoheptanoyl]oxyethyl-trimethylphosphanium
PubChem CID121284810
Molecular FormulaC18H34O7P+
Molecular Weight393.44 g/mol
Exact Mass393.20
IUPAC Name2-[4-carboxy-2-ethyl-7-(2-hydroxyethoxy)-6-methyl-7-oxoheptanoyl]oxyethyl-trimethylphosphanium
SMILESCCC(CC(CC(C)C(=O)OCCO)C(=O)O)C(=O)OCC[P+](C)(C)C
InChIInChI=1S/C18H33O7P/c1-6-14(18(23)25-9-10-26(3,4)5)12-15(16(20)21)11-13(2)17(22)24-8-7-19/h13-15,19H,6-12H2,1-5H3/p+1
InChIKeyMKSWWZXXHBPZDI-UHFFFAOYSA-O
XLogP2.12
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4,6-dicarboxy-2-ethyl-9-(2-hydroxyethoxy)-8-methyl-9-oxononanoyl]oxyethyl-trimethylphosphanium
CID 121284816
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-carboxy-2-ethyl-7-(2-hydroxyethoxy)-6-methyl-7-oxoheptanoyl]oxyethyl-trimethylphosphanium?
The IUPAC name of 2-[4-carboxy-2-ethyl-7-(2-hydroxyethoxy)-6-methyl-7-oxoheptanoyl]oxyethyl-trimethylphosphanium (CID 121284810) is 2-[4-carboxy-2-ethyl-7-(2-hydroxyethoxy)-6-methyl-7-oxoheptanoyl]oxyethyl-trimethylphosphanium.
What is the SMILES notation for 2-[4-carboxy-2-ethyl-7-(2-hydroxyethoxy)-6-methyl-7-oxoheptanoyl]oxyethyl-trimethylphosphanium?
The canonical SMILES for 2-[4-carboxy-2-ethyl-7-(2-hydroxyethoxy)-6-methyl-7-oxoheptanoyl]oxyethyl-trimethylphosphanium is CCC(CC(CC(C)C(=O)OCCO)C(=O)O)C(=O)OCC[P+](C)(C)C.
What is the InChIKey of 2-[4-carboxy-2-ethyl-7-(2-hydroxyethoxy)-6-methyl-7-oxoheptanoyl]oxyethyl-trimethylphosphanium?
The InChIKey is MKSWWZXXHBPZDI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H33O7P/c1-6-14(18(23)25-9-10-26(3,4)5)12-15(16(20)21)11-13(2)17(22)24-8-7-19/h13-15,19H,6-12H2,1-5H3/p+1.
What are the key properties of 2-[4-carboxy-2-ethyl-7-(2-hydroxyethoxy)-6-methyl-7-oxoheptanoyl]oxyethyl-trimethylphosphanium?
2-[4-carboxy-2-ethyl-7-(2-hydroxyethoxy)-6-methyl-7-oxoheptanoyl]oxyethyl-trimethylphosphanium has a molecular weight of 393.44 g/mol, XLogP of 2.12, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-carboxy-2-ethyl-7-(2-hydroxyethoxy)-6-methyl-7-oxoheptanoyl]oxyethyl-trimethylphosphanium is sourced from PubChem (CID 121284810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).