3,4-dihydroxy-3,6-dimethylheptan-2-one

C9H18O3 — CID 15647969

IUPAC3,4-dihydroxy-3,6-dimethylheptan-2-one
SMILESCC(=O)C(C)(O)C(O)CC(C)C
InChIInChI=1S/C9H18O3/c1-6(2)5-8(11)9(4,12)7(3)10/h6,8,11-12H,5H2,1-4H3
InChIKeyHMNIGUKHMXARBD-UHFFFAOYSA-N
MW174.24 g/mol
LogP0.73
Rot. Bonds4

About 3,4-dihydroxy-3,6-dimethylheptan-2-one

3,4-dihydroxy-3,6-dimethylheptan-2-one (PubChem CID 15647969) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 3,4-dihydroxy-3,6-dimethylheptan-2-one.

Molecular Properties

Compound Name3,4-dihydroxy-3,6-dimethylheptan-2-one
PubChem CID15647969
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name3,4-dihydroxy-3,6-dimethylheptan-2-one
SMILESCC(=O)C(C)(O)C(O)CC(C)C
InChIInChI=1S/C9H18O3/c1-6(2)5-8(11)9(4,12)7(3)10/h6,8,11-12H,5H2,1-4H3
InChIKeyHMNIGUKHMXARBD-UHFFFAOYSA-N
XLogP0.73
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 ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-3,4-dihydroxy-3,5-dimethylhexan-2-one
CID 131860482
3-hydroxy-3,4-dimethyloctan-2-one
CID 87291825
3,3-dimethylbutan-2-one;2-methylbutane
CID 91459434
3,3,7-trimethyloctan-2-one
CID 88712465
(3R)-3,5-dimethylhexan-2-ol;propan-2-one
CID 143641671
3,3,5-trimethylhexan-2-one
CID 2776079
methyl 2,2-difluoro-3-hydroxy-5-methylhexanoate
CID 86663801
2,3-dihydroxy-4,6-dimethyl-2-(4-methylpentan-2-yl)heptanoic acid
CID 139864246
3,6-dihydroxy-3-methylheptane-2,5-dione
CID 91126378
3,3-dimethylbutan-2-one;4-methylpentan-2-one
CID 87718368
3-(1-hydroxyethyl)-5-methylhexan-2-one
CID 130027593
(4S)-3,3,4,5-tetrahydroxypentan-2-one
CID 102208371

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-3,6-dimethylheptan-2-one?
The IUPAC name of 3,4-dihydroxy-3,6-dimethylheptan-2-one (CID 15647969) is 3,4-dihydroxy-3,6-dimethylheptan-2-one.
What is the SMILES notation for 3,4-dihydroxy-3,6-dimethylheptan-2-one?
The canonical SMILES for 3,4-dihydroxy-3,6-dimethylheptan-2-one is CC(=O)C(C)(O)C(O)CC(C)C.
What is the InChIKey of 3,4-dihydroxy-3,6-dimethylheptan-2-one?
The InChIKey is HMNIGUKHMXARBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-6(2)5-8(11)9(4,12)7(3)10/h6,8,11-12H,5H2,1-4H3.
What are the key properties of 3,4-dihydroxy-3,6-dimethylheptan-2-one?
3,4-dihydroxy-3,6-dimethylheptan-2-one has a molecular weight of 174.24 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-3,6-dimethylheptan-2-one is sourced from PubChem (CID 15647969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).