2-(4-hydroxybutyl)-2-methylpropanedioic acid

C8H14O5 — CID 11788743

IUPAC2-(4-hydroxybutyl)-2-methylpropanedioic acid
SMILESCC(CCCCO)(C(=O)O)C(=O)O
InChIInChI=1S/C8H14O5/c1-8(6(10)11,7(12)13)4-2-3-5-9/h9H,2-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyPSEORLYJJKTXOR-UHFFFAOYSA-N
MW190.19 g/mol
LogP0.32
Rot. Bonds6

About 2-(4-hydroxybutyl)-2-methylpropanedioic acid

2-(4-hydroxybutyl)-2-methylpropanedioic acid (PubChem CID 11788743) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is 2-(4-hydroxybutyl)-2-methylpropanedioic acid.

Molecular Properties

Compound Name2-(4-hydroxybutyl)-2-methylpropanedioic acid
PubChem CID11788743
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name2-(4-hydroxybutyl)-2-methylpropanedioic acid
SMILESCC(CCCCO)(C(=O)O)C(=O)O
InChIInChI=1S/C8H14O5/c1-8(6(10)11,7(12)13)4-2-3-5-9/h9H,2-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyPSEORLYJJKTXOR-UHFFFAOYSA-N
XLogP0.32
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-carbamoyl-8-hydroxy-2-methyloctanoic acid
CID 107708146
2-heptyl-2-methylpropanedioic acid
CID 89147986
18-hydroxy-2,2-dimethyloctadecanoic acid
CID 12988628
2-amino-6-hydroxy-2-methylhexanoic acid
CID 22000473
azane;5-hydroxy-2,2-dimethylpentanoic acid
CID 172678902
6-hydroxy-2-methyl-2-propan-2-ylhexanoic acid
CID 83148671
6-hydroxy-2-methyl-2-propylhexanoic acid
CID 79426423
8-hydroxy-2-methyl-2-propan-2-yloctanoic acid
CID 107704755
6-hydroxy-2,2-dimethylhexanamide
CID 21402976
2-methyl-2-(4-phenylbutyl)propanedioic acid
CID 22618855
2-cyclopropyl-7-hydroxy-2-methylheptanoic acid
CID 83148520
1-methylpropane-1,1,3-tricarboxylic acid
CID 3451460

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybutyl)-2-methylpropanedioic acid?
The IUPAC name of 2-(4-hydroxybutyl)-2-methylpropanedioic acid (CID 11788743) is 2-(4-hydroxybutyl)-2-methylpropanedioic acid.
What is the SMILES notation for 2-(4-hydroxybutyl)-2-methylpropanedioic acid?
The canonical SMILES for 2-(4-hydroxybutyl)-2-methylpropanedioic acid is CC(CCCCO)(C(=O)O)C(=O)O.
What is the InChIKey of 2-(4-hydroxybutyl)-2-methylpropanedioic acid?
The InChIKey is PSEORLYJJKTXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5/c1-8(6(10)11,7(12)13)4-2-3-5-9/h9H,2-5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-(4-hydroxybutyl)-2-methylpropanedioic acid?
2-(4-hydroxybutyl)-2-methylpropanedioic acid has a molecular weight of 190.19 g/mol, XLogP of 0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybutyl)-2-methylpropanedioic acid is sourced from PubChem (CID 11788743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).