3,6-dihydroxy-3-methylheptane-2,5-dione

C8H14O4 — CID 91126378

IUPAC3,6-dihydroxy-3-methylheptane-2,5-dione
SMILESCC(=O)C(C)(O)CC(=O)C(C)O
InChIInChI=1S/C8H14O4/c1-5(9)7(11)4-8(3,12)6(2)10/h5,9,12H,4H2,1-3H3
InChIKeyBQUFIINKPSWHID-UHFFFAOYSA-N
MW174.20 g/mol
LogP-0.33
Rot. Bonds4

About 3,6-dihydroxy-3-methylheptane-2,5-dione

3,6-dihydroxy-3-methylheptane-2,5-dione (PubChem CID 91126378) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 3,6-dihydroxy-3-methylheptane-2,5-dione.

Molecular Properties

Compound Name3,6-dihydroxy-3-methylheptane-2,5-dione
PubChem CID91126378
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name3,6-dihydroxy-3-methylheptane-2,5-dione
SMILESCC(=O)C(C)(O)CC(=O)C(C)O
InChIInChI=1S/C8H14O4/c1-5(9)7(11)4-8(3,12)6(2)10/h5,9,12H,4H2,1-3H3
InChIKeyBQUFIINKPSWHID-UHFFFAOYSA-N
XLogP-0.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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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Related Compounds

2,5-dihydroxy-5-methyloct-7-en-3-one
CID 87378107
2,5-dihydroxy-2-(2-hydroxypropanoyl)-4-oxohexanoic acid
CID 18760901
5,5-dihydroxy-3,3-dimethylpentan-2-one
CID 22951477
3,3,5-trimethylhexan-2-one
CID 2776079
3,4-dihydroxy-3,6-dimethylheptan-2-one
CID 15647969
(3R,4R)-3,4-dihydroxy-3,5-dimethylhexan-2-one
CID 131860482
(3R,4R)-3-ethyl-4-hydroxy-3-methylpentan-2-one
CID 101417410
2-hydroxy-2-methylbutanoic acid;propan-2-ol
CID 87318263
2,4-dihydroxy-2-methyl-3-oxopentanoic acid;zinc
CID 157494220
3,3-dimethylbutan-2-one;2-methylbutane
CID 91459434
carbonic acid;2-hydroxypentan-3-one
CID 174710122
dipropan-2-yl 2-hydroxy-2-methylbutanedioate
CID 87505612

Frequently Asked Questions

What is the IUPAC name of 3,6-dihydroxy-3-methylheptane-2,5-dione?
The IUPAC name of 3,6-dihydroxy-3-methylheptane-2,5-dione (CID 91126378) is 3,6-dihydroxy-3-methylheptane-2,5-dione.
What is the SMILES notation for 3,6-dihydroxy-3-methylheptane-2,5-dione?
The canonical SMILES for 3,6-dihydroxy-3-methylheptane-2,5-dione is CC(=O)C(C)(O)CC(=O)C(C)O.
What is the InChIKey of 3,6-dihydroxy-3-methylheptane-2,5-dione?
The InChIKey is BQUFIINKPSWHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-5(9)7(11)4-8(3,12)6(2)10/h5,9,12H,4H2,1-3H3.
What are the key properties of 3,6-dihydroxy-3-methylheptane-2,5-dione?
3,6-dihydroxy-3-methylheptane-2,5-dione has a molecular weight of 174.20 g/mol, XLogP of -0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydroxy-3-methylheptane-2,5-dione is sourced from PubChem (CID 91126378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).