sodium 3-carboxy-2,4,4-trimethylhexanoate

C10H17NaO4 — CID 22887381

IUPACsodium 3-carboxy-2,4,4-trimethylhexanoate
SMILESCCC(C)(C)C(C(=O)O)C(C)C(=O)[O-].[Na+]
InChIInChI=1S/C10H18O4.Na/c1-5-10(3,4)7(9(13)14)6(2)8(11)12;/h6-7H,5H2,1-4H3,(H,11,12)(H,13,14);/q;+1/p-1
InChIKeyZEVBWZDCMHYUSQ-UHFFFAOYSA-M
MW224.23 g/mol
LogP-2.49
Rot. Bonds5

About sodium 3-carboxy-2,4,4-trimethylhexanoate

sodium 3-carboxy-2,4,4-trimethylhexanoate (PubChem CID 22887381) has the molecular formula C10H17NaO4 and a molecular weight of 224.23 g/mol. Its IUPAC name is sodium 3-carboxy-2,4,4-trimethylhexanoate.

Molecular Properties

Compound Namesodium 3-carboxy-2,4,4-trimethylhexanoate
PubChem CID22887381
Molecular FormulaC10H17NaO4
Molecular Weight224.23 g/mol
Exact Mass224.10
IUPAC Namesodium 3-carboxy-2,4,4-trimethylhexanoate
SMILESCCC(C)(C)C(C(=O)O)C(C)C(=O)[O-].[Na+]
InChIInChI=1S/C10H18O4.Na/c1-5-10(3,4)7(9(13)14)6(2)8(11)12;/h6-7H,5H2,1-4H3,(H,11,12)(H,13,14);/q;+1/p-1
InChIKeyZEVBWZDCMHYUSQ-UHFFFAOYSA-M
XLogP-2.49
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 5-2.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-(3,5,5-trimethylhexan-3-yl)butanedioic acid
CID 171595563
(2R,3R)-2,3-dimethylbutanedioate
CID 6950213
diazanium;2,3-dimethylbutanedioate
CID 162318469
3,3-dimethyl-2-propan-2-ylpentanedioic acid
CID 134364123
lithium;sodium;2-methylpropanoate;propanoate
CID 22366595
3-carboxy-4-methoxy-2-methylhexanoate
CID 20750462
sodium 3-carboxy-2-methyl-5-phenylhexanoate
CID 101273649
(2S,3R)-3-hydroxy-2-methylbutanoate
CID 18654775
potassium 3,3-dihydroxy-2-methylpropanoate
CID 175445001
3-hydroxy-2-methyl-3-oxopropanoate
CID 5461058
ethyl 3,5,5-trimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 123269776
3,3-dihydroxy-2-propan-2-ylbutanoic acid
CID 57172811

Frequently Asked Questions

What is the IUPAC name of sodium 3-carboxy-2,4,4-trimethylhexanoate?
The IUPAC name of sodium 3-carboxy-2,4,4-trimethylhexanoate (CID 22887381) is sodium 3-carboxy-2,4,4-trimethylhexanoate.
What is the SMILES notation for sodium 3-carboxy-2,4,4-trimethylhexanoate?
The canonical SMILES for sodium 3-carboxy-2,4,4-trimethylhexanoate is CCC(C)(C)C(C(=O)O)C(C)C(=O)[O-].[Na+].
What is the InChIKey of sodium 3-carboxy-2,4,4-trimethylhexanoate?
The InChIKey is ZEVBWZDCMHYUSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H18O4.Na/c1-5-10(3,4)7(9(13)14)6(2)8(11)12;/h6-7H,5H2,1-4H3,(H,11,12)(H,13,14);/q;+1/p-1.
What are the key properties of sodium 3-carboxy-2,4,4-trimethylhexanoate?
sodium 3-carboxy-2,4,4-trimethylhexanoate has a molecular weight of 224.23 g/mol, XLogP of -2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-carboxy-2,4,4-trimethylhexanoate is sourced from PubChem (CID 22887381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).