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

C20H35NO7 — CID 123853826

IUPACN-butan-2-ylformamide;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=O
InChIInChI=1S/C15H24O6.C5H11NO/c1-5-9-19-12(16)7-8-13(17)20-10-11-21-14(18)15(3,4)6-2;1-3-5(2)6-4-7/h5H,1,6-11H2,2-4H3;4-5H,3H2,1-2H3,(H,6,7)
InChIKeyRSCABQMXJFCGLB-UHFFFAOYSA-N
MW401.50 g/mol
LogP2.55
Rot. Bonds13

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

N-butan-2-ylformamide;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate (PubChem CID 123853826) has the molecular formula C20H35NO7 and a molecular weight of 401.50 g/mol. Its IUPAC name is N-butan-2-ylformamide;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate.

Molecular Properties

Compound NameN-butan-2-ylformamide;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate
PubChem CID123853826
Molecular FormulaC20H35NO7
Molecular Weight401.50 g/mol
Exact Mass401.24
IUPAC NameN-butan-2-ylformamide;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=O
InChIInChI=1S/C15H24O6.C5H11NO/c1-5-9-19-12(16)7-8-13(17)20-10-11-21-14(18)15(3,4)6-2;1-3-5(2)6-4-7/h5H,1,6-11H2,2-4H3;4-5H,3H2,1-2H3,(H,6,7)
InChIKeyRSCABQMXJFCGLB-UHFFFAOYSA-N
XLogP2.55
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-ylformamide;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate?
The IUPAC name of N-butan-2-ylformamide;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate (CID 123853826) is N-butan-2-ylformamide;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate.
What is the SMILES notation for N-butan-2-ylformamide;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate?
The canonical SMILES for N-butan-2-ylformamide;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=O.
What is the InChIKey of N-butan-2-ylformamide;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate?
The InChIKey is RSCABQMXJFCGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O6.C5H11NO/c1-5-9-19-12(16)7-8-13(17)20-10-11-21-14(18)15(3,4)6-2;1-3-5(2)6-4-7/h5H,1,6-11H2,2-4H3;4-5H,3H2,1-2H3,(H,6,7).
What are the key properties of N-butan-2-ylformamide;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate?
N-butan-2-ylformamide;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate has a molecular weight of 401.50 g/mol, XLogP of 2.55, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-ylformamide;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate is sourced from PubChem (CID 123853826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).