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

C14H21NO5 — CID 59532871

IUPAC4-O-propan-2-yl 1-O-[4-(prop-2-enoylamino)butyl] (E)-but-2-enedioate
SMILESC=CC(=O)NCCCCOC(=O)/C=C/C(=O)OC(C)C
InChIInChI=1S/C14H21NO5/c1-4-12(16)15-9-5-6-10-19-13(17)7-8-14(18)20-11(2)3/h4,7-8,11H,1,5-6,9-10H2,2-3H3,(H,15,16)/b8-7+
InChIKeySLUWGBWAQQNLQO-BQYQJAHWSA-N
MW283.32 g/mol
LogP1.12
Rot. Bonds9

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

4-O-propan-2-yl 1-O-[4-(prop-2-enoylamino)butyl] (E)-but-2-enedioate (PubChem CID 59532871) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is 4-O-propan-2-yl 1-O-[4-(prop-2-enoylamino)butyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-propan-2-yl 1-O-[4-(prop-2-enoylamino)butyl] (E)-but-2-enedioate
PubChem CID59532871
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name4-O-propan-2-yl 1-O-[4-(prop-2-enoylamino)butyl] (E)-but-2-enedioate
SMILESC=CC(=O)NCCCCOC(=O)/C=C/C(=O)OC(C)C
InChIInChI=1S/C14H21NO5/c1-4-12(16)15-9-5-6-10-19-13(17)7-8-14(18)20-11(2)3/h4,7-8,11H,1,5-6,9-10H2,2-3H3,(H,15,16)/b8-7+
InChIKeySLUWGBWAQQNLQO-BQYQJAHWSA-N
XLogP1.12
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.12
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-[4-(prop-2-enoylamino)butyl] (E)-but-2-enedioate?
The IUPAC name of 4-O-propan-2-yl 1-O-[4-(prop-2-enoylamino)butyl] (E)-but-2-enedioate (CID 59532871) is 4-O-propan-2-yl 1-O-[4-(prop-2-enoylamino)butyl] (E)-but-2-enedioate.
What is the SMILES notation for 4-O-propan-2-yl 1-O-[4-(prop-2-enoylamino)butyl] (E)-but-2-enedioate?
The canonical SMILES for 4-O-propan-2-yl 1-O-[4-(prop-2-enoylamino)butyl] (E)-but-2-enedioate is C=CC(=O)NCCCCOC(=O)/C=C/C(=O)OC(C)C.
What is the InChIKey of 4-O-propan-2-yl 1-O-[4-(prop-2-enoylamino)butyl] (E)-but-2-enedioate?
The InChIKey is SLUWGBWAQQNLQO-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H21NO5/c1-4-12(16)15-9-5-6-10-19-13(17)7-8-14(18)20-11(2)3/h4,7-8,11H,1,5-6,9-10H2,2-3H3,(H,15,16)/b8-7+.
What are the key properties of 4-O-propan-2-yl 1-O-[4-(prop-2-enoylamino)butyl] (E)-but-2-enedioate?
4-O-propan-2-yl 1-O-[4-(prop-2-enoylamino)butyl] (E)-but-2-enedioate has a molecular weight of 283.32 g/mol, XLogP of 1.12, 9 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-[4-(prop-2-enoylamino)butyl] (E)-but-2-enedioate is sourced from PubChem (CID 59532871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).