4-[3-(2-cyanoethoxy)-3-oxoprop-1-en-2-yl]-2,6-dimethylhepta-2,5-dienedioic acid

C15H17NO6 — CID 57117603

IUPAC4-[3-(2-cyanoethoxy)-3-oxoprop-1-en-2-yl]-2,6-dimethylhepta-2,5-dienedioic acid
SMILESC=C(C(=O)OCCC#N)C(C=C(C)C(=O)O)C=C(C)C(=O)O
InChIInChI=1S/C15H17NO6/c1-9(13(17)18)7-12(8-10(2)14(19)20)11(3)15(21)22-6-4-5-16/h7-8,12H,3-4,6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyDFGBCBJTAVSZMA-UHFFFAOYSA-N
MW307.30 g/mol
LogP1.68
Rot. Bonds8

About 4-[3-(2-cyanoethoxy)-3-oxoprop-1-en-2-yl]-2,6-dimethylhepta-2,5-dienedioic acid

4-[3-(2-cyanoethoxy)-3-oxoprop-1-en-2-yl]-2,6-dimethylhepta-2,5-dienedioic acid (PubChem CID 57117603) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is 4-[3-(2-cyanoethoxy)-3-oxoprop-1-en-2-yl]-2,6-dimethylhepta-2,5-dienedioic acid.

Molecular Properties

Compound Name4-[3-(2-cyanoethoxy)-3-oxoprop-1-en-2-yl]-2,6-dimethylhepta-2,5-dienedioic acid
PubChem CID57117603
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name4-[3-(2-cyanoethoxy)-3-oxoprop-1-en-2-yl]-2,6-dimethylhepta-2,5-dienedioic acid
SMILESC=C(C(=O)OCCC#N)C(C=C(C)C(=O)O)C=C(C)C(=O)O
InChIInChI=1S/C15H17NO6/c1-9(13(17)18)7-12(8-10(2)14(19)20)11(3)15(21)22-6-4-5-16/h7-8,12H,3-4,6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyDFGBCBJTAVSZMA-UHFFFAOYSA-N
XLogP1.68
TPSA124.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-cyanoethoxy)-3-oxoprop-1-en-2-yl]-2,6-dimethylhepta-2,5-dienedioic acid?
The IUPAC name of 4-[3-(2-cyanoethoxy)-3-oxoprop-1-en-2-yl]-2,6-dimethylhepta-2,5-dienedioic acid (CID 57117603) is 4-[3-(2-cyanoethoxy)-3-oxoprop-1-en-2-yl]-2,6-dimethylhepta-2,5-dienedioic acid.
What is the SMILES notation for 4-[3-(2-cyanoethoxy)-3-oxoprop-1-en-2-yl]-2,6-dimethylhepta-2,5-dienedioic acid?
The canonical SMILES for 4-[3-(2-cyanoethoxy)-3-oxoprop-1-en-2-yl]-2,6-dimethylhepta-2,5-dienedioic acid is C=C(C(=O)OCCC#N)C(C=C(C)C(=O)O)C=C(C)C(=O)O.
What is the InChIKey of 4-[3-(2-cyanoethoxy)-3-oxoprop-1-en-2-yl]-2,6-dimethylhepta-2,5-dienedioic acid?
The InChIKey is DFGBCBJTAVSZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO6/c1-9(13(17)18)7-12(8-10(2)14(19)20)11(3)15(21)22-6-4-5-16/h7-8,12H,3-4,6H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-[3-(2-cyanoethoxy)-3-oxoprop-1-en-2-yl]-2,6-dimethylhepta-2,5-dienedioic acid?
4-[3-(2-cyanoethoxy)-3-oxoprop-1-en-2-yl]-2,6-dimethylhepta-2,5-dienedioic acid has a molecular weight of 307.30 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-cyanoethoxy)-3-oxoprop-1-en-2-yl]-2,6-dimethylhepta-2,5-dienedioic acid is sourced from PubChem (CID 57117603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).