3,4-dihydroxy-3,4-dimethylhexane-2,5-dione

C8H14O4 — CID 538401

IUPAC3,4-dihydroxy-3,4-dimethylhexane-2,5-dione
SMILESCC(=O)C(C)(O)C(C)(O)C(C)=O
InChIInChI=1S/C8H14O4/c1-5(9)7(3,11)8(4,12)6(2)10/h11-12H,1-4H3
InChIKeyMIMOQFCANZKFPQ-UHFFFAOYSA-N
MW174.20 g/mol
LogP-0.33
Rot. Bonds3

About 3,4-dihydroxy-3,4-dimethylhexane-2,5-dione

3,4-dihydroxy-3,4-dimethylhexane-2,5-dione (PubChem CID 538401) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 3,4-dihydroxy-3,4-dimethylhexane-2,5-dione.

Molecular Properties

Compound Name3,4-dihydroxy-3,4-dimethylhexane-2,5-dione
PubChem CID538401
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name3,4-dihydroxy-3,4-dimethylhexane-2,5-dione
SMILESCC(=O)C(C)(O)C(C)(O)C(C)=O
InChIInChI=1S/C8H14O4/c1-5(9)7(3,11)8(4,12)6(2)10/h11-12H,1-4H3
InChIKeyMIMOQFCANZKFPQ-UHFFFAOYSA-N
XLogP-0.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-3,4-dimethylhexane-2,5-dione?
The IUPAC name of 3,4-dihydroxy-3,4-dimethylhexane-2,5-dione (CID 538401) is 3,4-dihydroxy-3,4-dimethylhexane-2,5-dione.
What is the SMILES notation for 3,4-dihydroxy-3,4-dimethylhexane-2,5-dione?
The canonical SMILES for 3,4-dihydroxy-3,4-dimethylhexane-2,5-dione is CC(=O)C(C)(O)C(C)(O)C(C)=O.
What is the InChIKey of 3,4-dihydroxy-3,4-dimethylhexane-2,5-dione?
The InChIKey is MIMOQFCANZKFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-5(9)7(3,11)8(4,12)6(2)10/h11-12H,1-4H3.
What are the key properties of 3,4-dihydroxy-3,4-dimethylhexane-2,5-dione?
3,4-dihydroxy-3,4-dimethylhexane-2,5-dione has a molecular weight of 174.20 g/mol, XLogP of -0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-3,4-dimethylhexane-2,5-dione is sourced from PubChem (CID 538401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).