ethane;methoxyethane;[methyl(4-oxobutanoyl)amino] 1-formylcyclobutane-1-carboxylate

C16H29NO6 — CID 144870607

IUPACethane;methoxyethane;[methyl(4-oxobutanoyl)amino] 1-formylcyclobutane-1-carboxylate
SMILESCC.CCOC.CN(OC(=O)C1(C=O)CCC1)C(=O)CCC=O
InChIInChI=1S/C11H15NO5.C3H8O.C2H6/c1-12(9(15)4-2-7-13)17-10(16)11(8-14)5-3-6-11;1-3-4-2;1-2/h7-8H,2-6H2,1H3;3H2,1-2H3;1-2H3
InChIKeyZNXNHCZJMGSLLQ-UHFFFAOYSA-N
MW331.41 g/mol
LogP1.93
Rot. Bonds6

About ethane;methoxyethane;[methyl(4-oxobutanoyl)amino] 1-formylcyclobutane-1-carboxylate

ethane;methoxyethane;[methyl(4-oxobutanoyl)amino] 1-formylcyclobutane-1-carboxylate (PubChem CID 144870607) has the molecular formula C16H29NO6 and a molecular weight of 331.41 g/mol. Its IUPAC name is ethane;methoxyethane;[methyl(4-oxobutanoyl)amino] 1-formylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethane;methoxyethane;[methyl(4-oxobutanoyl)amino] 1-formylcyclobutane-1-carboxylate
PubChem CID144870607
Molecular FormulaC16H29NO6
Molecular Weight331.41 g/mol
Exact Mass331.20
IUPAC Nameethane;methoxyethane;[methyl(4-oxobutanoyl)amino] 1-formylcyclobutane-1-carboxylate
SMILESCC.CCOC.CN(OC(=O)C1(C=O)CCC1)C(=O)CCC=O
InChIInChI=1S/C11H15NO5.C3H8O.C2H6/c1-12(9(15)4-2-7-13)17-10(16)11(8-14)5-3-6-11;1-3-4-2;1-2/h7-8H,2-6H2,1H3;3H2,1-2H3;1-2H3
InChIKeyZNXNHCZJMGSLLQ-UHFFFAOYSA-N
XLogP1.93
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;methoxyethane;[methyl(4-oxobutanoyl)amino] 1-formylcyclobutane-1-carboxylate?
The IUPAC name of ethane;methoxyethane;[methyl(4-oxobutanoyl)amino] 1-formylcyclobutane-1-carboxylate (CID 144870607) is ethane;methoxyethane;[methyl(4-oxobutanoyl)amino] 1-formylcyclobutane-1-carboxylate.
What is the SMILES notation for ethane;methoxyethane;[methyl(4-oxobutanoyl)amino] 1-formylcyclobutane-1-carboxylate?
The canonical SMILES for ethane;methoxyethane;[methyl(4-oxobutanoyl)amino] 1-formylcyclobutane-1-carboxylate is CC.CCOC.CN(OC(=O)C1(C=O)CCC1)C(=O)CCC=O.
What is the InChIKey of ethane;methoxyethane;[methyl(4-oxobutanoyl)amino] 1-formylcyclobutane-1-carboxylate?
The InChIKey is ZNXNHCZJMGSLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5.C3H8O.C2H6/c1-12(9(15)4-2-7-13)17-10(16)11(8-14)5-3-6-11;1-3-4-2;1-2/h7-8H,2-6H2,1H3;3H2,1-2H3;1-2H3.
What are the key properties of ethane;methoxyethane;[methyl(4-oxobutanoyl)amino] 1-formylcyclobutane-1-carboxylate?
ethane;methoxyethane;[methyl(4-oxobutanoyl)amino] 1-formylcyclobutane-1-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methoxyethane;[methyl(4-oxobutanoyl)amino] 1-formylcyclobutane-1-carboxylate is sourced from PubChem (CID 144870607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).