3,3-dihydroxy-2-propan-2-ylbutanoic acid

C7H14O4 — CID 57172811

IUPAC3,3-dihydroxy-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C(=O)O)C(C)(O)O
InChIInChI=1S/C7H14O4/c1-4(2)5(6(8)9)7(3,10)11/h4-5,10-11H,1-3H3,(H,8,9)
InChIKeyLZARXHFTLPWNQG-UHFFFAOYSA-N
MW162.18 g/mol
LogP0.04
Rot. Bonds3

About 3,3-dihydroxy-2-propan-2-ylbutanoic acid

3,3-dihydroxy-2-propan-2-ylbutanoic acid (PubChem CID 57172811) has the molecular formula C7H14O4 and a molecular weight of 162.18 g/mol. Its IUPAC name is 3,3-dihydroxy-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name3,3-dihydroxy-2-propan-2-ylbutanoic acid
PubChem CID57172811
Molecular FormulaC7H14O4
Molecular Weight162.18 g/mol
Exact Mass162.09
IUPAC Name3,3-dihydroxy-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C(=O)O)C(C)(O)O
InChIInChI=1S/C7H14O4/c1-4(2)5(6(8)9)7(3,10)11/h4-5,10-11H,1-3H3,(H,8,9)
InChIKeyLZARXHFTLPWNQG-UHFFFAOYSA-N
XLogP0.04
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.18
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxy-2-propan-2-ylbutanoic acid?
The IUPAC name of 3,3-dihydroxy-2-propan-2-ylbutanoic acid (CID 57172811) is 3,3-dihydroxy-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 3,3-dihydroxy-2-propan-2-ylbutanoic acid?
The canonical SMILES for 3,3-dihydroxy-2-propan-2-ylbutanoic acid is CC(C)C(C(=O)O)C(C)(O)O.
What is the InChIKey of 3,3-dihydroxy-2-propan-2-ylbutanoic acid?
The InChIKey is LZARXHFTLPWNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4/c1-4(2)5(6(8)9)7(3,10)11/h4-5,10-11H,1-3H3,(H,8,9).
What are the key properties of 3,3-dihydroxy-2-propan-2-ylbutanoic acid?
3,3-dihydroxy-2-propan-2-ylbutanoic acid has a molecular weight of 162.18 g/mol, XLogP of 0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxy-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 57172811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).