1,3,5-trihydroxy-4-methylhexan-2-one

C7H14O4 — CID 141071635

IUPAC1,3,5-trihydroxy-4-methylhexan-2-one
SMILESCC(O)C(C)C(O)C(=O)CO
InChIInChI=1S/C7H14O4/c1-4(5(2)9)7(11)6(10)3-8/h4-5,7-9,11H,3H2,1-2H3
InChIKeySAQZNCQLCBRERF-UHFFFAOYSA-N
MW162.18 g/mol
LogP-1.07
Rot. Bonds4

About 1,3,5-trihydroxy-4-methylhexan-2-one

1,3,5-trihydroxy-4-methylhexan-2-one (PubChem CID 141071635) has the molecular formula C7H14O4 and a molecular weight of 162.18 g/mol. Its IUPAC name is 1,3,5-trihydroxy-4-methylhexan-2-one.

Molecular Properties

Compound Name1,3,5-trihydroxy-4-methylhexan-2-one
PubChem CID141071635
Molecular FormulaC7H14O4
Molecular Weight162.18 g/mol
Exact Mass162.09
IUPAC Name1,3,5-trihydroxy-4-methylhexan-2-one
SMILESCC(O)C(C)C(O)C(=O)CO
InChIInChI=1S/C7H14O4/c1-4(5(2)9)7(11)6(10)3-8/h4-5,7-9,11H,3H2,1-2H3
InChIKeySAQZNCQLCBRERF-UHFFFAOYSA-N
XLogP-1.07
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.18
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R,5R)-1,3,4,5-tetrahydroxy-3-methylhexan-2-one
CID 91150207
4-Fluoro-1,3,5-trihydroxy-4-(hydroxymethyl)hexan-2-one
CID 138666963
1-Hydroxy-4-methylhexan-2-one
CID 13664904
1-Hydroxy-3-methylhexan-2-one
CID 13664905
3-Acetyl-5-hydroxyhexane-2,4-dione
CID 19980159
2,5,6-Trihydroxy-4-methylhexan-3-one
CID 20681025
(3R,4S,5R)-1,3,4,5-tetrahydroxy-3-methylhexan-2-one
CID 54329847
3,5-Dihydroxy-3-methylhexan-2-one
CID 58586563
1,4,5,6-Tetrahydroxy-3-methylhexan-2-one
CID 73746199
4-Hydroxy-5-(hydroxymethyl)heptan-3-one
CID 88354846
1,3-Dihydroxy-4-methylhexan-2-one
CID 91570464
3,5-Dihydroxy-1-methoxy-3-methylhexan-2-one
CID 91590295

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trihydroxy-4-methylhexan-2-one?
The IUPAC name of 1,3,5-trihydroxy-4-methylhexan-2-one (CID 141071635) is 1,3,5-trihydroxy-4-methylhexan-2-one.
What is the SMILES notation for 1,3,5-trihydroxy-4-methylhexan-2-one?
The canonical SMILES for 1,3,5-trihydroxy-4-methylhexan-2-one is CC(O)C(C)C(O)C(=O)CO.
What is the InChIKey of 1,3,5-trihydroxy-4-methylhexan-2-one?
The InChIKey is SAQZNCQLCBRERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4/c1-4(5(2)9)7(11)6(10)3-8/h4-5,7-9,11H,3H2,1-2H3.
What are the key properties of 1,3,5-trihydroxy-4-methylhexan-2-one?
1,3,5-trihydroxy-4-methylhexan-2-one has a molecular weight of 162.18 g/mol, XLogP of -1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trihydroxy-4-methylhexan-2-one is sourced from PubChem (CID 141071635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).