2,2,4-trimethyl-4-phosphonohexanedioic acid

C9H17O7P — CID 3017767

IUPAC2,2,4-trimethyl-4-phosphonohexanedioic acid
SMILESCC(C)(CC(C)(CC(=O)O)P(=O)(O)O)C(=O)O
InChIInChI=1S/C9H17O7P/c1-8(2,7(12)13)5-9(3,4-6(10)11)17(14,15)16/h4-5H2,1-3H3,(H,10,11)(H,12,13)(H2,14,15,16)
InChIKeyNRKRINAWCRQMBX-UHFFFAOYSA-N
MW268.20 g/mol
LogP0.90
Rot. Bonds6

About 2,2,4-trimethyl-4-phosphonohexanedioic acid

2,2,4-trimethyl-4-phosphonohexanedioic acid (PubChem CID 3017767) has the molecular formula C9H17O7P and a molecular weight of 268.20 g/mol. Its IUPAC name is 2,2,4-trimethyl-4-phosphonohexanedioic acid.

Molecular Properties

Compound Name2,2,4-trimethyl-4-phosphonohexanedioic acid
PubChem CID3017767
Molecular FormulaC9H17O7P
Molecular Weight268.20 g/mol
Exact Mass268.07
IUPAC Name2,2,4-trimethyl-4-phosphonohexanedioic acid
SMILESCC(C)(CC(C)(CC(=O)O)P(=O)(O)O)C(=O)O
InChIInChI=1S/C9H17O7P/c1-8(2,7(12)13)5-9(3,4-6(10)11)17(14,15)16/h4-5H2,1-3H3,(H,10,11)(H,12,13)(H2,14,15,16)
InChIKeyNRKRINAWCRQMBX-UHFFFAOYSA-N
XLogP0.90
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,4-Trimethyladipic acid
CID 103783
2,4,4-Trimethylhexanedioic acid
CID 107195
5,7,7-Trimethyl-2-phosphono-octanoic acid
CID 6481639
2,4,4-Trimethyl-2-phosphonoadipic acid
CID 3017766
Tetramethyladipic acid
CID 21713348
Triethyl-2-phosphonopropionic acid
CID 57207691
CID 129866270
CID 129866270
2,2,4,4-Tetramethylhexanedioic acid
CID 15304974
2-Ethylhexanoic acid;phosphoric acid
CID 17930273
3-(Carboxymethyl)-3-(3-phosphonopropyl)pentanedioic acid
CID 18175797
2-[[Hydroxy(methyl)phosphoryl]methyl]hexanedioic acid
CID 18403116
Phosphono 2,2-diethylpentanoate
CID 18466809

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-4-phosphonohexanedioic acid?
The IUPAC name of 2,2,4-trimethyl-4-phosphonohexanedioic acid (CID 3017767) is 2,2,4-trimethyl-4-phosphonohexanedioic acid.
What is the SMILES notation for 2,2,4-trimethyl-4-phosphonohexanedioic acid?
The canonical SMILES for 2,2,4-trimethyl-4-phosphonohexanedioic acid is CC(C)(CC(C)(CC(=O)O)P(=O)(O)O)C(=O)O.
What is the InChIKey of 2,2,4-trimethyl-4-phosphonohexanedioic acid?
The InChIKey is NRKRINAWCRQMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O7P/c1-8(2,7(12)13)5-9(3,4-6(10)11)17(14,15)16/h4-5H2,1-3H3,(H,10,11)(H,12,13)(H2,14,15,16).
What are the key properties of 2,2,4-trimethyl-4-phosphonohexanedioic acid?
2,2,4-trimethyl-4-phosphonohexanedioic acid has a molecular weight of 268.20 g/mol, XLogP of 0.90, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-4-phosphonohexanedioic acid is sourced from PubChem (CID 3017767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).