5,5-dihydroxy-3-(methylamino)pentan-2-one;ethene

C8H17NO3 — CID 161480959

IUPAC5,5-dihydroxy-3-(methylamino)pentan-2-one;ethene
SMILESC=C.CNC(CC(O)O)C(C)=O
InChIInChI=1S/C6H13NO3.C2H4/c1-4(8)5(7-2)3-6(9)10;1-2/h5-7,9-10H,3H2,1-2H3;1-2H2
InChIKeyWEIQDIMEKLTSRN-UHFFFAOYSA-N
MW175.23 g/mol
LogP-0.33
Rot. Bonds4

About 5,5-dihydroxy-3-(methylamino)pentan-2-one;ethene

5,5-dihydroxy-3-(methylamino)pentan-2-one;ethene (PubChem CID 161480959) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 5,5-dihydroxy-3-(methylamino)pentan-2-one;ethene.

Molecular Properties

Compound Name5,5-dihydroxy-3-(methylamino)pentan-2-one;ethene
PubChem CID161480959
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Name5,5-dihydroxy-3-(methylamino)pentan-2-one;ethene
SMILESC=C.CNC(CC(O)O)C(C)=O
InChIInChI=1S/C6H13NO3.C2H4/c1-4(8)5(7-2)3-6(9)10;1-2/h5-7,9-10H,3H2,1-2H3;1-2H2
InChIKeyWEIQDIMEKLTSRN-UHFFFAOYSA-N
XLogP-0.33
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-3-(methylamino)hept-6-en-2-one
CID 58339043
N-[(2S)-2-(methylamino)-3-oxobutyl]acetamide
CID 142343906
[2-(methylamino)-3-oxobutyl]azanide
CID 54347753
(3S)-5-hydroxy-3-(methylamino)pentan-2-one
CID 59960243
(3R)-6-amino-6-hydroxy-3-(methylamino)hexan-2-one
CID 167006096
(3S)-3-(methylamino)-5-sulfanylpentan-2-one
CID 88948174
3-(methylamino)hexan-2-one
CID 90877104
CID 166448994
CID 166448994
7-methoxy-5-methyl-3-(methylamino)heptan-2-one
CID 163447432
(3S)-3-(methylamino)-5-[[(2R)-2-(methylamino)-3-oxobutyl]disulfanyl]pentan-2-one
CID 170273125
5-amino-3-(methylamino)pentan-2-one;methane
CID 157156675
3-(methylamino)heptane-2,5-dione
CID 121263911

Frequently Asked Questions

What is the IUPAC name of 5,5-dihydroxy-3-(methylamino)pentan-2-one;ethene?
The IUPAC name of 5,5-dihydroxy-3-(methylamino)pentan-2-one;ethene (CID 161480959) is 5,5-dihydroxy-3-(methylamino)pentan-2-one;ethene.
What is the SMILES notation for 5,5-dihydroxy-3-(methylamino)pentan-2-one;ethene?
The canonical SMILES for 5,5-dihydroxy-3-(methylamino)pentan-2-one;ethene is C=C.CNC(CC(O)O)C(C)=O.
What is the InChIKey of 5,5-dihydroxy-3-(methylamino)pentan-2-one;ethene?
The InChIKey is WEIQDIMEKLTSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3.C2H4/c1-4(8)5(7-2)3-6(9)10;1-2/h5-7,9-10H,3H2,1-2H3;1-2H2.
What are the key properties of 5,5-dihydroxy-3-(methylamino)pentan-2-one;ethene?
5,5-dihydroxy-3-(methylamino)pentan-2-one;ethene has a molecular weight of 175.23 g/mol, XLogP of -0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dihydroxy-3-(methylamino)pentan-2-one;ethene is sourced from PubChem (CID 161480959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).