N-butan-2-ylacetamide;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate

C21H37NO7 — CID 123927727

IUPACN-butan-2-ylacetamide;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate
SMILESC=CCOC(=O)CCC(=O)OCCOC(=O)C(C)(C)CC.CCC(C)NC(C)=O
InChIInChI=1S/C15H24O6.C6H13NO/c1-5-9-19-12(16)7-8-13(17)20-10-11-21-14(18)15(3,4)6-2;1-4-5(2)7-6(3)8/h5H,1,6-11H2,2-4H3;5H,4H2,1-3H3,(H,7,8)
InChIKeyBWMKNRQEISYRAY-UHFFFAOYSA-N
MW415.53 g/mol
LogP2.94
Rot. Bonds12

About N-butan-2-ylacetamide;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate

N-butan-2-ylacetamide;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate (PubChem CID 123927727) has the molecular formula C21H37NO7 and a molecular weight of 415.53 g/mol. Its IUPAC name is N-butan-2-ylacetamide;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate.

Molecular Properties

Compound NameN-butan-2-ylacetamide;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate
PubChem CID123927727
Molecular FormulaC21H37NO7
Molecular Weight415.53 g/mol
Exact Mass415.26
IUPAC NameN-butan-2-ylacetamide;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate
SMILESC=CCOC(=O)CCC(=O)OCCOC(=O)C(C)(C)CC.CCC(C)NC(C)=O
InChIInChI=1S/C15H24O6.C6H13NO/c1-5-9-19-12(16)7-8-13(17)20-10-11-21-14(18)15(3,4)6-2;1-4-5(2)7-6(3)8/h5H,1,6-11H2,2-4H3;5H,4H2,1-3H3,(H,7,8)
InChIKeyBWMKNRQEISYRAY-UHFFFAOYSA-N
XLogP2.94
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-ylacetamide;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate?
The IUPAC name of N-butan-2-ylacetamide;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate (CID 123927727) is N-butan-2-ylacetamide;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate.
What is the SMILES notation for N-butan-2-ylacetamide;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate?
The canonical SMILES for N-butan-2-ylacetamide;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate is C=CCOC(=O)CCC(=O)OCCOC(=O)C(C)(C)CC.CCC(C)NC(C)=O.
What is the InChIKey of N-butan-2-ylacetamide;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate?
The InChIKey is BWMKNRQEISYRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O6.C6H13NO/c1-5-9-19-12(16)7-8-13(17)20-10-11-21-14(18)15(3,4)6-2;1-4-5(2)7-6(3)8/h5H,1,6-11H2,2-4H3;5H,4H2,1-3H3,(H,7,8).
What are the key properties of N-butan-2-ylacetamide;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate?
N-butan-2-ylacetamide;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate has a molecular weight of 415.53 g/mol, XLogP of 2.94, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-ylacetamide;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate is sourced from PubChem (CID 123927727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).