3-(carboxymethyl)-2-methylhexanedioic acid

C9H14O6 — CID 89099861

IUPAC3-(carboxymethyl)-2-methylhexanedioic acid
SMILESCC(C(=O)O)C(CCC(=O)O)CC(=O)O
InChIInChI=1S/C9H14O6/c1-5(9(14)15)6(4-8(12)13)2-3-7(10)11/h5-6H,2-4H2,1H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyIOYLHVCQBMNVFX-UHFFFAOYSA-N
MW218.20 g/mol
LogP0.66
Rot. Bonds7

About 3-(carboxymethyl)-2-methylhexanedioic acid

3-(carboxymethyl)-2-methylhexanedioic acid (PubChem CID 89099861) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is 3-(carboxymethyl)-2-methylhexanedioic acid.

Molecular Properties

Compound Name3-(carboxymethyl)-2-methylhexanedioic acid
PubChem CID89099861
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name3-(carboxymethyl)-2-methylhexanedioic acid
SMILESCC(C(=O)O)C(CCC(=O)O)CC(=O)O
InChIInChI=1S/C9H14O6/c1-5(9(14)15)6(4-8(12)13)2-3-7(10)11/h5-6H,2-4H2,1H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyIOYLHVCQBMNVFX-UHFFFAOYSA-N
XLogP0.66
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-propan-2-ylhexanedioic acid
CID 71391350
3,4-bis(carboxymethyl)heptanedioic acid
CID 139673912
4-(carboxymethyl)-3-phosphanylheptanedioic acid
CID 87413229
3-methylhexanedioic acid;dihydrobromide
CID 172737269
2-methylpentanedioic acid;3-methylpentanedioic acid
CID 159942344
(2R,4S)-2,4-dimethylheptanedioic acid
CID 177439281
2-aminobutanedioic acid;2-aminopentanedioic acid;2-aminopropanoic acid
CID 175609716
2-amino-3-methylbutanedioic acid;2-aminopentanedioic acid
CID 122610243
(3S,4R,5R,6R)-3-(aminomethyl)-4,5,6-tris(carboxymethyl)nonanedioic acid;hydrochloride
CID 169082097
4-fluoro-5-methylhexanoic acid
CID 83855194
calcium;hydride;2-methylpentanedioic acid
CID 173414295
formic acid;3-methylhexanedioic acid
CID 91009352

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-2-methylhexanedioic acid?
The IUPAC name of 3-(carboxymethyl)-2-methylhexanedioic acid (CID 89099861) is 3-(carboxymethyl)-2-methylhexanedioic acid.
What is the SMILES notation for 3-(carboxymethyl)-2-methylhexanedioic acid?
The canonical SMILES for 3-(carboxymethyl)-2-methylhexanedioic acid is CC(C(=O)O)C(CCC(=O)O)CC(=O)O.
What is the InChIKey of 3-(carboxymethyl)-2-methylhexanedioic acid?
The InChIKey is IOYLHVCQBMNVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6/c1-5(9(14)15)6(4-8(12)13)2-3-7(10)11/h5-6H,2-4H2,1H3,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 3-(carboxymethyl)-2-methylhexanedioic acid?
3-(carboxymethyl)-2-methylhexanedioic acid has a molecular weight of 218.20 g/mol, XLogP of 0.66, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethyl)-2-methylhexanedioic acid is sourced from PubChem (CID 89099861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).