2-carboxyethoxy-(2-methylheptan-2-yl)-oxophosphanium

C11H22O4P+ — CID 87599875

IUPAC2-carboxyethoxy-(2-methylheptan-2-yl)-oxophosphanium
SMILESCCCCCC(C)(C)[P+](=O)OCCC(=O)O
InChIInChI=1S/C11H21O4P/c1-4-5-6-8-11(2,3)16(14)15-9-7-10(12)13/h4-9H2,1-3H3/p+1
InChIKeyZJBSIYATZFCODF-UHFFFAOYSA-O
MW249.27 g/mol
LogP3.58
Rot. Bonds9

About 2-carboxyethoxy-(2-methylheptan-2-yl)-oxophosphanium

2-carboxyethoxy-(2-methylheptan-2-yl)-oxophosphanium (PubChem CID 87599875) has the molecular formula C11H22O4P+ and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-carboxyethoxy-(2-methylheptan-2-yl)-oxophosphanium.

Molecular Properties

Compound Name2-carboxyethoxy-(2-methylheptan-2-yl)-oxophosphanium
PubChem CID87599875
Molecular FormulaC11H22O4P+
Molecular Weight249.27 g/mol
Exact Mass249.13
IUPAC Name2-carboxyethoxy-(2-methylheptan-2-yl)-oxophosphanium
SMILESCCCCCC(C)(C)[P+](=O)OCCC(=O)O
InChIInChI=1S/C11H21O4P/c1-4-5-6-8-11(2,3)16(14)15-9-7-10(12)13/h4-9H2,1-3H3/p+1
InChIKeyZJBSIYATZFCODF-UHFFFAOYSA-O
XLogP3.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-carboxyethoxy-(2-methylheptan-2-yl)-oxophosphanium 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

7-hydroxy-7-methyldodecanoic acid
CID 21420590
4-butyl-4-methylundecanoic acid
CID 134441249
4,4-bis[(2-methylpropan-2-yl)oxy]nonanoic acid
CID 87962949
hexanoic acid;2-methylpropan-2-ol
CID 161308342
2-hexyl-2-methyldodecanedioic acid
CID 90370691
1-butylperoxybutane;4,4-dimethylpentanoic acid
CID 158602949
bis(7,7-dimethyloctanoic acid);dioctyltin
CID 175413420
butanoic acid;octakis(hexane)
CID 173316169
butanoic acid;hexane
CID 173374540
bis(butanedioic acid);decane
CID 159628544
pentanoic acid;stannane
CID 173249748
dihydroxy(oxo)phosphanium;octanoic acid
CID 158603772

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethoxy-(2-methylheptan-2-yl)-oxophosphanium?
The IUPAC name of 2-carboxyethoxy-(2-methylheptan-2-yl)-oxophosphanium (CID 87599875) is 2-carboxyethoxy-(2-methylheptan-2-yl)-oxophosphanium.
What is the SMILES notation for 2-carboxyethoxy-(2-methylheptan-2-yl)-oxophosphanium?
The canonical SMILES for 2-carboxyethoxy-(2-methylheptan-2-yl)-oxophosphanium is CCCCCC(C)(C)[P+](=O)OCCC(=O)O.
What is the InChIKey of 2-carboxyethoxy-(2-methylheptan-2-yl)-oxophosphanium?
The InChIKey is ZJBSIYATZFCODF-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H21O4P/c1-4-5-6-8-11(2,3)16(14)15-9-7-10(12)13/h4-9H2,1-3H3/p+1.
What are the key properties of 2-carboxyethoxy-(2-methylheptan-2-yl)-oxophosphanium?
2-carboxyethoxy-(2-methylheptan-2-yl)-oxophosphanium has a molecular weight of 249.27 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethoxy-(2-methylheptan-2-yl)-oxophosphanium is sourced from PubChem (CID 87599875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).