4-(propanoylamino)butyl (E)-4-propan-2-yloxybut-2-enoate

C14H25NO4 — CID 58451776

IUPAC4-(propanoylamino)butyl (E)-4-propan-2-yloxybut-2-enoate
SMILESCCC(=O)NCCCCOC(=O)/C=C/COC(C)C
InChIInChI=1S/C14H25NO4/c1-4-13(16)15-9-5-6-10-19-14(17)8-7-11-18-12(2)3/h7-8,12H,4-6,9-11H2,1-3H3,(H,15,16)/b8-7+
InChIKeyXJELPGSKCVCGGU-BQYQJAHWSA-N
MW271.36 g/mol
LogP1.82
Rot. Bonds10

About 4-(propanoylamino)butyl (E)-4-propan-2-yloxybut-2-enoate

4-(propanoylamino)butyl (E)-4-propan-2-yloxybut-2-enoate (PubChem CID 58451776) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-(propanoylamino)butyl (E)-4-propan-2-yloxybut-2-enoate.

Molecular Properties

Compound Name4-(propanoylamino)butyl (E)-4-propan-2-yloxybut-2-enoate
PubChem CID58451776
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name4-(propanoylamino)butyl (E)-4-propan-2-yloxybut-2-enoate
SMILESCCC(=O)NCCCCOC(=O)/C=C/COC(C)C
InChIInChI=1S/C14H25NO4/c1-4-13(16)15-9-5-6-10-19-14(17)8-7-11-18-12(2)3/h7-8,12H,4-6,9-11H2,1-3H3,(H,15,16)/b8-7+
InChIKeyXJELPGSKCVCGGU-BQYQJAHWSA-N
XLogP1.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(propanoylamino)butyl (E)-4-propan-2-yloxybut-2-enoate?
The IUPAC name of 4-(propanoylamino)butyl (E)-4-propan-2-yloxybut-2-enoate (CID 58451776) is 4-(propanoylamino)butyl (E)-4-propan-2-yloxybut-2-enoate.
What is the SMILES notation for 4-(propanoylamino)butyl (E)-4-propan-2-yloxybut-2-enoate?
The canonical SMILES for 4-(propanoylamino)butyl (E)-4-propan-2-yloxybut-2-enoate is CCC(=O)NCCCCOC(=O)/C=C/COC(C)C.
What is the InChIKey of 4-(propanoylamino)butyl (E)-4-propan-2-yloxybut-2-enoate?
The InChIKey is XJELPGSKCVCGGU-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H25NO4/c1-4-13(16)15-9-5-6-10-19-14(17)8-7-11-18-12(2)3/h7-8,12H,4-6,9-11H2,1-3H3,(H,15,16)/b8-7+.
What are the key properties of 4-(propanoylamino)butyl (E)-4-propan-2-yloxybut-2-enoate?
4-(propanoylamino)butyl (E)-4-propan-2-yloxybut-2-enoate has a molecular weight of 271.36 g/mol, XLogP of 1.82, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propanoylamino)butyl (E)-4-propan-2-yloxybut-2-enoate is sourced from PubChem (CID 58451776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).