2-hydroxy-2-octan-3-ylbutanedioic acid

C12H22O5 — CID 174589839

IUPAC2-hydroxy-2-octan-3-ylbutanedioic acid
SMILESCCCCCC(CC)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H22O5/c1-3-5-6-7-9(4-2)12(17,11(15)16)8-10(13)14/h9,17H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyLYAKFUFMFHHLRH-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.88
Rot. Bonds9

About 2-hydroxy-2-octan-3-ylbutanedioic acid

2-hydroxy-2-octan-3-ylbutanedioic acid (PubChem CID 174589839) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is 2-hydroxy-2-octan-3-ylbutanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-octan-3-ylbutanedioic acid
PubChem CID174589839
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name2-hydroxy-2-octan-3-ylbutanedioic acid
SMILESCCCCCC(CC)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H22O5/c1-3-5-6-7-9(4-2)12(17,11(15)16)8-10(13)14/h9,17H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyLYAKFUFMFHHLRH-UHFFFAOYSA-N
XLogP1.88
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyhenicosane-1,2,3-tricarboxylic acid
CID 54574275
4-hexadecyl-2-hydroxyicosane-1,2,3-tricarboxylic acid
CID 88540843
2-[1-(3,4-diethyloctan-3-yloxy)-1,3-dioxobutan-2-yl]-2-hydroxybutanedioic acid
CID 87175839
2-hydroxy-4-octanoyltricosane-1,2,3-tricarboxylic acid
CID 88540980
2,3-diethyl-2-sulfanyloctadec-9-enoic acid
CID 173455742
2-(1-hexanoyloxy-1-oxooctadecan-2-yl)-2-hydroxybutanedioic acid
CID 121388031
2-(1-hexanoyloxy-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid
CID 121387962
2-[1-(2,3-dihydroxypropoxy)-1-oxoicosan-2-yl]-2-hydroxybutanedioic acid
CID 87176796
heptane-1,2-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 87105338
3-ethyl-2-methylundecan-2-ol
CID 91236413
3,3-dihydroxyoctanoic acid
CID 142784803
2-(1,2-dihydroxynonadecan-4-yl)propane-1,2,3-tricarboxylic acid
CID 88540832

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-octan-3-ylbutanedioic acid?
The IUPAC name of 2-hydroxy-2-octan-3-ylbutanedioic acid (CID 174589839) is 2-hydroxy-2-octan-3-ylbutanedioic acid.
What is the SMILES notation for 2-hydroxy-2-octan-3-ylbutanedioic acid?
The canonical SMILES for 2-hydroxy-2-octan-3-ylbutanedioic acid is CCCCCC(CC)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-octan-3-ylbutanedioic acid?
The InChIKey is LYAKFUFMFHHLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-3-5-6-7-9(4-2)12(17,11(15)16)8-10(13)14/h9,17H,3-8H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-hydroxy-2-octan-3-ylbutanedioic acid?
2-hydroxy-2-octan-3-ylbutanedioic acid has a molecular weight of 246.30 g/mol, XLogP of 1.88, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-octan-3-ylbutanedioic acid is sourced from PubChem (CID 174589839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).