4-O-propan-2-yl 1-O-[2-(prop-2-enoylamino)ethyl] (E)-but-2-enedioate

C12H17NO5 — CID 59532917

IUPAC4-O-propan-2-yl 1-O-[2-(prop-2-enoylamino)ethyl] (E)-but-2-enedioate
SMILESC=CC(=O)NCCOC(=O)/C=C/C(=O)OC(C)C
InChIInChI=1S/C12H17NO5/c1-4-10(14)13-7-8-17-11(15)5-6-12(16)18-9(2)3/h4-6,9H,1,7-8H2,2-3H3,(H,13,14)/b6-5+
InChIKeyFQKCYXUHROIVDD-AATRIKPKSA-N
MW255.27 g/mol
LogP0.34
Rot. Bonds7

About 4-O-propan-2-yl 1-O-[2-(prop-2-enoylamino)ethyl] (E)-but-2-enedioate

4-O-propan-2-yl 1-O-[2-(prop-2-enoylamino)ethyl] (E)-but-2-enedioate (PubChem CID 59532917) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 4-O-propan-2-yl 1-O-[2-(prop-2-enoylamino)ethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-propan-2-yl 1-O-[2-(prop-2-enoylamino)ethyl] (E)-but-2-enedioate
PubChem CID59532917
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name4-O-propan-2-yl 1-O-[2-(prop-2-enoylamino)ethyl] (E)-but-2-enedioate
SMILESC=CC(=O)NCCOC(=O)/C=C/C(=O)OC(C)C
InChIInChI=1S/C12H17NO5/c1-4-10(14)13-7-8-17-11(15)5-6-12(16)18-9(2)3/h4-6,9H,1,7-8H2,2-3H3,(H,13,14)/b6-5+
InChIKeyFQKCYXUHROIVDD-AATRIKPKSA-N
XLogP0.34
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.34
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 4-O-propan-2-yl 1-O-[2-(prop-2-enoylamino)ethyl] (E)-but-2-enedioate?
The IUPAC name of 4-O-propan-2-yl 1-O-[2-(prop-2-enoylamino)ethyl] (E)-but-2-enedioate (CID 59532917) is 4-O-propan-2-yl 1-O-[2-(prop-2-enoylamino)ethyl] (E)-but-2-enedioate.
What is the SMILES notation for 4-O-propan-2-yl 1-O-[2-(prop-2-enoylamino)ethyl] (E)-but-2-enedioate?
The canonical SMILES for 4-O-propan-2-yl 1-O-[2-(prop-2-enoylamino)ethyl] (E)-but-2-enedioate is C=CC(=O)NCCOC(=O)/C=C/C(=O)OC(C)C.
What is the InChIKey of 4-O-propan-2-yl 1-O-[2-(prop-2-enoylamino)ethyl] (E)-but-2-enedioate?
The InChIKey is FQKCYXUHROIVDD-AATRIKPKSA-N. The full InChI is InChI=1S/C12H17NO5/c1-4-10(14)13-7-8-17-11(15)5-6-12(16)18-9(2)3/h4-6,9H,1,7-8H2,2-3H3,(H,13,14)/b6-5+.
What are the key properties of 4-O-propan-2-yl 1-O-[2-(prop-2-enoylamino)ethyl] (E)-but-2-enedioate?
4-O-propan-2-yl 1-O-[2-(prop-2-enoylamino)ethyl] (E)-but-2-enedioate has a molecular weight of 255.27 g/mol, XLogP of 0.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-propan-2-yl 1-O-[2-(prop-2-enoylamino)ethyl] (E)-but-2-enedioate is sourced from PubChem (CID 59532917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).