3,5-dihydroxy-1-methoxy-3-methylhexan-2-one

C8H16O4 — CID 91590295

IUPAC3,5-dihydroxy-1-methoxy-3-methylhexan-2-one
SMILESCOCC(=O)C(C)(O)CC(C)O
InChIInChI=1S/C8H16O4/c1-6(9)4-8(2,11)7(10)5-12-3/h6,9,11H,4-5H2,1-3H3
InChIKeyDECXWUNRGZJAHT-UHFFFAOYSA-N
MW176.21 g/mol
LogP-0.28
Rot. Bonds5

About 3,5-dihydroxy-1-methoxy-3-methylhexan-2-one

3,5-dihydroxy-1-methoxy-3-methylhexan-2-one (PubChem CID 91590295) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 3,5-dihydroxy-1-methoxy-3-methylhexan-2-one.

Molecular Properties

Compound Name3,5-dihydroxy-1-methoxy-3-methylhexan-2-one
PubChem CID91590295
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name3,5-dihydroxy-1-methoxy-3-methylhexan-2-one
SMILESCOCC(=O)C(C)(O)CC(C)O
InChIInChI=1S/C8H16O4/c1-6(9)4-8(2,11)7(10)5-12-3/h6,9,11H,4-5H2,1-3H3
InChIKeyDECXWUNRGZJAHT-UHFFFAOYSA-N
XLogP-0.28
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,5,7-Trihydroxy-5-methyloctan-2-one
CID 88726897
2-Hydroxy-4-(4-hydroxy-4-methyl-3-oxohexan-2-yl)oxy-4-methylhexan-3-one
CID 89126266
2-Hydroxy-4-(4-methoxy-4-methyl-3-oxopentan-2-yl)oxy-4-methylhexan-3-one
CID 118288202
(3S,4R,5R)-3-(deuteriomethyl)-1,4,5,6-tetrahydroxy-3-methoxyhexan-2-one
CID 123609372
1,3,5-Trihydroxy-4-methylhexan-2-one
CID 141071635
3-(Hydroxymethyl)-2,4,6-trimethoxy-5-oxohexanal
CID 161481541
Methane;1,3,4,5-tetrahydroxy-4-methylhexan-2-one
CID 162168803
4-Ethyl-4-hydroxy-5-(2-hydroxypropan-2-yl)oxan-3-one
CID 167075003
4,6-Dihydroxy-2,8-dimethoxy-2,8-dimethylnonan-5-one
CID 174647265
5-Hydroxy-1-methoxy-5-methylhexan-2-one
CID 79417339
5-Hydroxy-1-methoxy-4-methylhexan-2-one
CID 80070163
3-(2-Hydroxyethyl)-5-methoxyhexan-2-one
CID 103343896

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-1-methoxy-3-methylhexan-2-one?
The IUPAC name of 3,5-dihydroxy-1-methoxy-3-methylhexan-2-one (CID 91590295) is 3,5-dihydroxy-1-methoxy-3-methylhexan-2-one.
What is the SMILES notation for 3,5-dihydroxy-1-methoxy-3-methylhexan-2-one?
The canonical SMILES for 3,5-dihydroxy-1-methoxy-3-methylhexan-2-one is COCC(=O)C(C)(O)CC(C)O.
What is the InChIKey of 3,5-dihydroxy-1-methoxy-3-methylhexan-2-one?
The InChIKey is DECXWUNRGZJAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-6(9)4-8(2,11)7(10)5-12-3/h6,9,11H,4-5H2,1-3H3.
What are the key properties of 3,5-dihydroxy-1-methoxy-3-methylhexan-2-one?
3,5-dihydroxy-1-methoxy-3-methylhexan-2-one has a molecular weight of 176.21 g/mol, XLogP of -0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-1-methoxy-3-methylhexan-2-one is sourced from PubChem (CID 91590295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).