3,4-dihydroxy-5-methoxypentan-2-one

C6H12O4 — CID 126497812

IUPAC3,4-dihydroxy-5-methoxypentan-2-one
SMILESCOCC(O)C(O)C(C)=O
InChIInChI=1S/C6H12O4/c1-4(7)6(9)5(8)3-10-2/h5-6,8-9H,3H2,1-2H3
InChIKeyFGAIKIFGZKULHH-UHFFFAOYSA-N
MW148.16 g/mol
LogP-1.06
Rot. Bonds4

About 3,4-dihydroxy-5-methoxypentan-2-one

3,4-dihydroxy-5-methoxypentan-2-one (PubChem CID 126497812) has the molecular formula C6H12O4 and a molecular weight of 148.16 g/mol. Its IUPAC name is 3,4-dihydroxy-5-methoxypentan-2-one.

Molecular Properties

Compound Name3,4-dihydroxy-5-methoxypentan-2-one
PubChem CID126497812
Molecular FormulaC6H12O4
Molecular Weight148.16 g/mol
Exact Mass148.07
IUPAC Name3,4-dihydroxy-5-methoxypentan-2-one
SMILESCOCC(O)C(O)C(C)=O
InChIInChI=1S/C6H12O4/c1-4(7)6(9)5(8)3-10-2/h5-6,8-9H,3H2,1-2H3
InChIKeyFGAIKIFGZKULHH-UHFFFAOYSA-N
XLogP-1.06
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,3R)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate
CID 135481610
[(2R,3S)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate
CID 10656380
[(2R,3S)-2,3-dihydroxy-4-oxo(1,2,3,4,5-13C5)pentyl] dihydrogen phosphate
CID 10822726
1,1-diamino-3-methoxypropan-2-ol
CID 126732231
(3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one
CID 122415477
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxoheptyl] dihydrogen phosphate
CID 15942876
3-(aminomethyl)-4-methoxybutan-2-one
CID 59279706
3,4,5,6,7,8-hexahydroxyoctan-2-one
CID 88547731
acetic acid;3-methoxypropane-1,2-diol
CID 71422269
3,4,5,6,7-pentahydroxyheptan-2-one;hydrate
CID 174796405
3-hydroxy-4-methoxypentan-2-one
CID 100919894
3-ethyl-1-methoxypentan-2-ol
CID 79568083

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-5-methoxypentan-2-one?
The IUPAC name of 3,4-dihydroxy-5-methoxypentan-2-one (CID 126497812) is 3,4-dihydroxy-5-methoxypentan-2-one.
What is the SMILES notation for 3,4-dihydroxy-5-methoxypentan-2-one?
The canonical SMILES for 3,4-dihydroxy-5-methoxypentan-2-one is COCC(O)C(O)C(C)=O.
What is the InChIKey of 3,4-dihydroxy-5-methoxypentan-2-one?
The InChIKey is FGAIKIFGZKULHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4/c1-4(7)6(9)5(8)3-10-2/h5-6,8-9H,3H2,1-2H3.
What are the key properties of 3,4-dihydroxy-5-methoxypentan-2-one?
3,4-dihydroxy-5-methoxypentan-2-one has a molecular weight of 148.16 g/mol, XLogP of -1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-5-methoxypentan-2-one is sourced from PubChem (CID 126497812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).