5-acetyl-4,6-dihydroxy-3-(C-methyl-N-undecylcarbonimidoyl)pyran-2-one

C20H31NO5 — CID 135764974

IUPAC5-acetyl-4,6-dihydroxy-3-(C-methyl-N-undecylcarbonimidoyl)pyran-2-one
SMILESCCCCCCCCCCC/N=C(\C)c1c(O)c(C(C)=O)c(O)oc1=O
InChIInChI=1S/C20H31NO5/c1-4-5-6-7-8-9-10-11-12-13-21-14(2)16-18(23)17(15(3)22)20(25)26-19(16)24/h23,25H,4-13H2,1-3H3/b21-14+
InChIKeyAGPJJPQYCATODS-KGENOOAVSA-N
MW365.47 g/mol
LogP4.59
Rot. Bonds12

About 5-acetyl-4,6-dihydroxy-3-(C-methyl-N-undecylcarbonimidoyl)pyran-2-one

5-acetyl-4,6-dihydroxy-3-(C-methyl-N-undecylcarbonimidoyl)pyran-2-one (PubChem CID 135764974) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is 5-acetyl-4,6-dihydroxy-3-(C-methyl-N-undecylcarbonimidoyl)pyran-2-one.

Molecular Properties

Compound Name5-acetyl-4,6-dihydroxy-3-(C-methyl-N-undecylcarbonimidoyl)pyran-2-one
PubChem CID135764974
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Name5-acetyl-4,6-dihydroxy-3-(C-methyl-N-undecylcarbonimidoyl)pyran-2-one
SMILESCCCCCCCCCCC/N=C(\C)c1c(O)c(C(C)=O)c(O)oc1=O
InChIInChI=1S/C20H31NO5/c1-4-5-6-7-8-9-10-11-12-13-21-14(2)16-18(23)17(15(3)22)20(25)26-19(16)24/h23,25H,4-13H2,1-3H3/b21-14+
InChIKeyAGPJJPQYCATODS-KGENOOAVSA-N
XLogP4.59
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3,5-diacetyl-4,6-dihydroxypyran-2-one
CID 135465969
3,5-di(heptanoyl)-4,6-dihydroxypyran-2-one
CID 135721852
4,6-dihydroxy-3,5-di(propanoyl)pyran-2-one
CID 135721853
3-[1-(5-acetyl-4,6-dihydroxy-2-oxopyran-3-yl)ethylideneamino]-N-ethylbenzamide
CID 136502482
2-[3-[1-(5-acetyl-4,6-dihydroxy-2-oxopyran-3-yl)ethylideneamino]phenyl]guanidine;nitric acid
CID 136502460
2-(N-decyl-C-methylcarbonimidoyl)phenol
CID 4600028
5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 3769455
N-hexadecyl-1-phenylethanimine
CID 102417154
5-acetyl-2,4-dihydroxy-6-oxo-N-(3,4,5-trihydroxyphenyl)pyran-3-carboxamide
CID 136610018
2-dodecyliminopropanedioic acid
CID 10290398
1-[6-(N-butyl-C-methylcarbonimidoyl)-2-pyridinyl]ethanone
CID 138733924
zinc;hexane;diacetate
CID 174575867

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4,6-dihydroxy-3-(C-methyl-N-undecylcarbonimidoyl)pyran-2-one?
The IUPAC name of 5-acetyl-4,6-dihydroxy-3-(C-methyl-N-undecylcarbonimidoyl)pyran-2-one (CID 135764974) is 5-acetyl-4,6-dihydroxy-3-(C-methyl-N-undecylcarbonimidoyl)pyran-2-one.
What is the SMILES notation for 5-acetyl-4,6-dihydroxy-3-(C-methyl-N-undecylcarbonimidoyl)pyran-2-one?
The canonical SMILES for 5-acetyl-4,6-dihydroxy-3-(C-methyl-N-undecylcarbonimidoyl)pyran-2-one is CCCCCCCCCCC/N=C(\C)c1c(O)c(C(C)=O)c(O)oc1=O.
What is the InChIKey of 5-acetyl-4,6-dihydroxy-3-(C-methyl-N-undecylcarbonimidoyl)pyran-2-one?
The InChIKey is AGPJJPQYCATODS-KGENOOAVSA-N. The full InChI is InChI=1S/C20H31NO5/c1-4-5-6-7-8-9-10-11-12-13-21-14(2)16-18(23)17(15(3)22)20(25)26-19(16)24/h23,25H,4-13H2,1-3H3/b21-14+.
What are the key properties of 5-acetyl-4,6-dihydroxy-3-(C-methyl-N-undecylcarbonimidoyl)pyran-2-one?
5-acetyl-4,6-dihydroxy-3-(C-methyl-N-undecylcarbonimidoyl)pyran-2-one has a molecular weight of 365.47 g/mol, XLogP of 4.59, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4,6-dihydroxy-3-(C-methyl-N-undecylcarbonimidoyl)pyran-2-one is sourced from PubChem (CID 135764974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).