propan-2-yl (E)-4-[4-(2-methylprop-2-enoyloxy)butylamino]-4-oxobut-2-enoate

C15H23NO5 — CID 59532834

IUPACpropan-2-yl (E)-4-[4-(2-methylprop-2-enoyloxy)butylamino]-4-oxobut-2-enoate
SMILESC=C(C)C(=O)OCCCCNC(=O)/C=C/C(=O)OC(C)C
InChIInChI=1S/C15H23NO5/c1-11(2)15(19)20-10-6-5-9-16-13(17)7-8-14(18)21-12(3)4/h7-8,12H,1,5-6,9-10H2,2-4H3,(H,16,17)/b8-7+
InChIKeyAVCQOWXKDVVMSJ-BQYQJAHWSA-N
MW297.35 g/mol
LogP1.51
Rot. Bonds9

About propan-2-yl (E)-4-[4-(2-methylprop-2-enoyloxy)butylamino]-4-oxobut-2-enoate

propan-2-yl (E)-4-[4-(2-methylprop-2-enoyloxy)butylamino]-4-oxobut-2-enoate (PubChem CID 59532834) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is propan-2-yl (E)-4-[4-(2-methylprop-2-enoyloxy)butylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-4-[4-(2-methylprop-2-enoyloxy)butylamino]-4-oxobut-2-enoate
PubChem CID59532834
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Namepropan-2-yl (E)-4-[4-(2-methylprop-2-enoyloxy)butylamino]-4-oxobut-2-enoate
SMILESC=C(C)C(=O)OCCCCNC(=O)/C=C/C(=O)OC(C)C
InChIInChI=1S/C15H23NO5/c1-11(2)15(19)20-10-6-5-9-16-13(17)7-8-14(18)21-12(3)4/h7-8,12H,1,5-6,9-10H2,2-4H3,(H,16,17)/b8-7+
InChIKeyAVCQOWXKDVVMSJ-BQYQJAHWSA-N
XLogP1.51
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 propan-2-yl (E)-4-[4-(2-methylprop-2-enoyloxy)butylamino]-4-oxobut-2-enoate?
The IUPAC name of propan-2-yl (E)-4-[4-(2-methylprop-2-enoyloxy)butylamino]-4-oxobut-2-enoate (CID 59532834) is propan-2-yl (E)-4-[4-(2-methylprop-2-enoyloxy)butylamino]-4-oxobut-2-enoate.
What is the SMILES notation for propan-2-yl (E)-4-[4-(2-methylprop-2-enoyloxy)butylamino]-4-oxobut-2-enoate?
The canonical SMILES for propan-2-yl (E)-4-[4-(2-methylprop-2-enoyloxy)butylamino]-4-oxobut-2-enoate is C=C(C)C(=O)OCCCCNC(=O)/C=C/C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (E)-4-[4-(2-methylprop-2-enoyloxy)butylamino]-4-oxobut-2-enoate?
The InChIKey is AVCQOWXKDVVMSJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H23NO5/c1-11(2)15(19)20-10-6-5-9-16-13(17)7-8-14(18)21-12(3)4/h7-8,12H,1,5-6,9-10H2,2-4H3,(H,16,17)/b8-7+.
What are the key properties of propan-2-yl (E)-4-[4-(2-methylprop-2-enoyloxy)butylamino]-4-oxobut-2-enoate?
propan-2-yl (E)-4-[4-(2-methylprop-2-enoyloxy)butylamino]-4-oxobut-2-enoate has a molecular weight of 297.35 g/mol, XLogP of 1.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-4-[4-(2-methylprop-2-enoyloxy)butylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 59532834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).