2-cyano-3-(furan-2-yl)-4,4,5-trimethoxy-5-oxopentanoate

C13H14NO7- — CID 78468600

IUPAC2-cyano-3-(furan-2-yl)-4,4,5-trimethoxy-5-oxopentanoate
SMILESCOC(=O)C(OC)(OC)C(c1ccco1)C(C#N)C(=O)[O-]
InChIInChI=1S/C13H15NO7/c1-18-12(17)13(19-2,20-3)10(8(7-14)11(15)16)9-5-4-6-21-9/h4-6,8,10H,1-3H3,(H,15,16)/p-1
InChIKeyKLFGJIHLXHYGDJ-UHFFFAOYSA-M
MW296.26 g/mol
LogP-0.59
Rot. Bonds7

About 2-cyano-3-(furan-2-yl)-4,4,5-trimethoxy-5-oxopentanoate

2-cyano-3-(furan-2-yl)-4,4,5-trimethoxy-5-oxopentanoate (PubChem CID 78468600) has the molecular formula C13H14NO7- and a molecular weight of 296.26 g/mol. Its IUPAC name is 2-cyano-3-(furan-2-yl)-4,4,5-trimethoxy-5-oxopentanoate.

Molecular Properties

Compound Name2-cyano-3-(furan-2-yl)-4,4,5-trimethoxy-5-oxopentanoate
PubChem CID78468600
Molecular FormulaC13H14NO7-
Molecular Weight296.26 g/mol
Exact Mass296.08
IUPAC Name2-cyano-3-(furan-2-yl)-4,4,5-trimethoxy-5-oxopentanoate
SMILESCOC(=O)C(OC)(OC)C(c1ccco1)C(C#N)C(=O)[O-]
InChIInChI=1S/C13H15NO7/c1-18-12(17)13(19-2,20-3)10(8(7-14)11(15)16)9-5-4-6-21-9/h4-6,8,10H,1-3H3,(H,15,16)/p-1
InChIKeyKLFGJIHLXHYGDJ-UHFFFAOYSA-M
XLogP-0.59
TPSA121.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-cyano-4,4,5-trimethoxy-3-(4-methoxyphenyl)-5-oxopentanoate
CID 7285360
N-[cyano(furan-2-yl)methyl]-2,2-dimethylpropanamide
CID 13075793
N-[cyano(furan-2-yl)methyl]-4-methylbenzamide
CID 13075830
2-(furan-2-yl)-2-hydroxyacetate
CID 4549959
methyl 2-acetamido-3-(furan-2-yl)-2-phenylbutanoate
CID 10542314
methyl 2-(furan-2-yl)-2-methoxyacetate
CID 173192079
N-[cyano(furan-2-yl)methyl]-N,2,2-trimethylpropanamide
CID 82114356
2-(furan-2-yl)-2-(iodoamino)acetonitrile
CID 146552435
methyl (4R)-4-(furan-2-yl)-4-hydroxybut-2-ynoate
CID 102087738
methyl 4-(furan-2-yl)-4-hydroxy-2-oxobutanoate
CID 135218937
ethyl 2-cyano-3-(4-fluorophenyl)-3-(furan-2-yl)propanoate
CID 3152220
N-[cyano(furan-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 14624271

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(furan-2-yl)-4,4,5-trimethoxy-5-oxopentanoate?
The IUPAC name of 2-cyano-3-(furan-2-yl)-4,4,5-trimethoxy-5-oxopentanoate (CID 78468600) is 2-cyano-3-(furan-2-yl)-4,4,5-trimethoxy-5-oxopentanoate.
What is the SMILES notation for 2-cyano-3-(furan-2-yl)-4,4,5-trimethoxy-5-oxopentanoate?
The canonical SMILES for 2-cyano-3-(furan-2-yl)-4,4,5-trimethoxy-5-oxopentanoate is COC(=O)C(OC)(OC)C(c1ccco1)C(C#N)C(=O)[O-].
What is the InChIKey of 2-cyano-3-(furan-2-yl)-4,4,5-trimethoxy-5-oxopentanoate?
The InChIKey is KLFGJIHLXHYGDJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15NO7/c1-18-12(17)13(19-2,20-3)10(8(7-14)11(15)16)9-5-4-6-21-9/h4-6,8,10H,1-3H3,(H,15,16)/p-1.
What are the key properties of 2-cyano-3-(furan-2-yl)-4,4,5-trimethoxy-5-oxopentanoate?
2-cyano-3-(furan-2-yl)-4,4,5-trimethoxy-5-oxopentanoate has a molecular weight of 296.26 g/mol, XLogP of -0.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(furan-2-yl)-4,4,5-trimethoxy-5-oxopentanoate is sourced from PubChem (CID 78468600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).