2-(hydroxymethyl)-2,3-dimethylhexanedioic acid

C9H16O5 — CID 91573436

IUPAC2-(hydroxymethyl)-2,3-dimethylhexanedioic acid
SMILESCC(CCC(=O)O)C(C)(CO)C(=O)O
InChIInChI=1S/C9H16O5/c1-6(3-4-7(11)12)9(2,5-10)8(13)14/h6,10H,3-5H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyDLSJSNUWBYKSJL-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.57
Rot. Bonds6

About 2-(hydroxymethyl)-2,3-dimethylhexanedioic acid

2-(hydroxymethyl)-2,3-dimethylhexanedioic acid (PubChem CID 91573436) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2,3-dimethylhexanedioic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-2,3-dimethylhexanedioic acid
PubChem CID91573436
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name2-(hydroxymethyl)-2,3-dimethylhexanedioic acid
SMILESCC(CCC(=O)O)C(C)(CO)C(=O)O
InChIInChI=1S/C9H16O5/c1-6(3-4-7(11)12)9(2,5-10)8(13)14/h6,10H,3-5H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyDLSJSNUWBYKSJL-UHFFFAOYSA-N
XLogP0.57
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

azane;2,2,3-trimethylhexanedioic acid
CID 175059163
3,3-dihydroxy-2-(hydroxymethyl)-2-methylpropanoic acid
CID 141219993
6-(2-hydroxyethoxy)-4,5,5-trimethyl-6-oxohexanoic acid
CID 88734161
4-methylpentanoic acid;2-methylpropan-1-ol;hydrate
CID 87856192
3,4-diamino-2-(hydroxymethyl)-2-methylbutanoic acid
CID 87840763
4-formyl-5-hydroxy-4-methylpentanoic acid
CID 123307328
3-methyl-2,2-dioctylhexanedioic acid
CID 135359147
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(butanedioic acid)
CID 173039595
magnesium;hydride;4-methylpentanoic acid
CID 174689724
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(6-methylheptanoic acid)
CID 173062766
(4R,7R)-4,7-dihydroxyoctanoic acid
CID 90401423
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);2,2,3-trimethylbutanoic acid
CID 159916720

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2,3-dimethylhexanedioic acid?
The IUPAC name of 2-(hydroxymethyl)-2,3-dimethylhexanedioic acid (CID 91573436) is 2-(hydroxymethyl)-2,3-dimethylhexanedioic acid.
What is the SMILES notation for 2-(hydroxymethyl)-2,3-dimethylhexanedioic acid?
The canonical SMILES for 2-(hydroxymethyl)-2,3-dimethylhexanedioic acid is CC(CCC(=O)O)C(C)(CO)C(=O)O.
What is the InChIKey of 2-(hydroxymethyl)-2,3-dimethylhexanedioic acid?
The InChIKey is DLSJSNUWBYKSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-6(3-4-7(11)12)9(2,5-10)8(13)14/h6,10H,3-5H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-(hydroxymethyl)-2,3-dimethylhexanedioic acid?
2-(hydroxymethyl)-2,3-dimethylhexanedioic acid has a molecular weight of 204.22 g/mol, XLogP of 0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2,3-dimethylhexanedioic acid is sourced from PubChem (CID 91573436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).