ethyl 4-[2-[acetyl-(2-methylcyclohexa-1,3-diene-1-carbonyl)amino]ethoxy]-3-oxobutanoate

C18H25NO6 — CID 143246674

IUPACethyl 4-[2-[acetyl-(2-methylcyclohexa-1,3-diene-1-carbonyl)amino]ethoxy]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)COCCN(C(C)=O)C(=O)C1=C(C)C=CCC1
InChIInChI=1S/C18H25NO6/c1-4-25-17(22)11-15(21)12-24-10-9-19(14(3)20)18(23)16-8-6-5-7-13(16)2/h5,7H,4,6,8-12H2,1-3H3
InChIKeyBYRYGEBKPSFCFG-UHFFFAOYSA-N
MW351.40 g/mol
LogP1.57
Rot. Bonds9

About ethyl 4-[2-[acetyl-(2-methylcyclohexa-1,3-diene-1-carbonyl)amino]ethoxy]-3-oxobutanoate

ethyl 4-[2-[acetyl-(2-methylcyclohexa-1,3-diene-1-carbonyl)amino]ethoxy]-3-oxobutanoate (PubChem CID 143246674) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is ethyl 4-[2-[acetyl-(2-methylcyclohexa-1,3-diene-1-carbonyl)amino]ethoxy]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[2-[acetyl-(2-methylcyclohexa-1,3-diene-1-carbonyl)amino]ethoxy]-3-oxobutanoate
PubChem CID143246674
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Nameethyl 4-[2-[acetyl-(2-methylcyclohexa-1,3-diene-1-carbonyl)amino]ethoxy]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)COCCN(C(C)=O)C(=O)C1=C(C)C=CCC1
InChIInChI=1S/C18H25NO6/c1-4-25-17(22)11-15(21)12-24-10-9-19(14(3)20)18(23)16-8-6-5-7-13(16)2/h5,7H,4,6,8-12H2,1-3H3
InChIKeyBYRYGEBKPSFCFG-UHFFFAOYSA-N
XLogP1.57
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[acetyl-(2-methylcyclohexa-1,3-diene-1-carbonyl)amino]ethoxy]-3-oxobutanoate?
The IUPAC name of ethyl 4-[2-[acetyl-(2-methylcyclohexa-1,3-diene-1-carbonyl)amino]ethoxy]-3-oxobutanoate (CID 143246674) is ethyl 4-[2-[acetyl-(2-methylcyclohexa-1,3-diene-1-carbonyl)amino]ethoxy]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[2-[acetyl-(2-methylcyclohexa-1,3-diene-1-carbonyl)amino]ethoxy]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[2-[acetyl-(2-methylcyclohexa-1,3-diene-1-carbonyl)amino]ethoxy]-3-oxobutanoate is CCOC(=O)CC(=O)COCCN(C(C)=O)C(=O)C1=C(C)C=CCC1.
What is the InChIKey of ethyl 4-[2-[acetyl-(2-methylcyclohexa-1,3-diene-1-carbonyl)amino]ethoxy]-3-oxobutanoate?
The InChIKey is BYRYGEBKPSFCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6/c1-4-25-17(22)11-15(21)12-24-10-9-19(14(3)20)18(23)16-8-6-5-7-13(16)2/h5,7H,4,6,8-12H2,1-3H3.
What are the key properties of ethyl 4-[2-[acetyl-(2-methylcyclohexa-1,3-diene-1-carbonyl)amino]ethoxy]-3-oxobutanoate?
ethyl 4-[2-[acetyl-(2-methylcyclohexa-1,3-diene-1-carbonyl)amino]ethoxy]-3-oxobutanoate has a molecular weight of 351.40 g/mol, XLogP of 1.57, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[acetyl-(2-methylcyclohexa-1,3-diene-1-carbonyl)amino]ethoxy]-3-oxobutanoate is sourced from PubChem (CID 143246674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).