3,5-dihydroxy-3,5-dimethylheptan-4-one

C9H18O3 — CID 86225650

IUPAC3,5-dihydroxy-3,5-dimethylheptan-4-one
SMILESCCC(C)(O)C(=O)C(C)(O)CC
InChIInChI=1S/C9H18O3/c1-5-8(3,11)7(10)9(4,12)6-2/h11-12H,5-6H2,1-4H3
InChIKeyQEFJXRCRDXVKKJ-UHFFFAOYSA-N
MW174.24 g/mol
LogP0.88
Rot. Bonds4

About 3,5-dihydroxy-3,5-dimethylheptan-4-one

3,5-dihydroxy-3,5-dimethylheptan-4-one (PubChem CID 86225650) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 3,5-dihydroxy-3,5-dimethylheptan-4-one.

Molecular Properties

Compound Name3,5-dihydroxy-3,5-dimethylheptan-4-one
PubChem CID86225650
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name3,5-dihydroxy-3,5-dimethylheptan-4-one
SMILESCCC(C)(O)C(=O)C(C)(O)CC
InChIInChI=1S/C9H18O3/c1-5-8(3,11)7(10)9(4,12)6-2/h11-12H,5-6H2,1-4H3
InChIKeyQEFJXRCRDXVKKJ-UHFFFAOYSA-N
XLogP0.88
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-3,5-dimethylheptan-4-one?
The IUPAC name of 3,5-dihydroxy-3,5-dimethylheptan-4-one (CID 86225650) is 3,5-dihydroxy-3,5-dimethylheptan-4-one.
What is the SMILES notation for 3,5-dihydroxy-3,5-dimethylheptan-4-one?
The canonical SMILES for 3,5-dihydroxy-3,5-dimethylheptan-4-one is CCC(C)(O)C(=O)C(C)(O)CC.
What is the InChIKey of 3,5-dihydroxy-3,5-dimethylheptan-4-one?
The InChIKey is QEFJXRCRDXVKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-5-8(3,11)7(10)9(4,12)6-2/h11-12H,5-6H2,1-4H3.
What are the key properties of 3,5-dihydroxy-3,5-dimethylheptan-4-one?
3,5-dihydroxy-3,5-dimethylheptan-4-one has a molecular weight of 174.24 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-3,5-dimethylheptan-4-one is sourced from PubChem (CID 86225650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).