1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxocyclopentyl) (E)-but-2-enedioate

C17H25NO6 — CID 158145406

IUPAC1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxocyclopentyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OC1CCCC1=O)OCCCCN1CCOCC1
InChIInChI=1S/C17H25NO6/c19-14-4-3-5-15(14)24-17(21)7-6-16(20)23-11-2-1-8-18-9-12-22-13-10-18/h6-7,15H,1-5,8-13H2/b7-6+
InChIKeyINZGQNDXWLFTII-VOTSOKGWSA-N
MW339.39 g/mol
LogP0.86
Rot. Bonds8

About 1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxocyclopentyl) (E)-but-2-enedioate

1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxocyclopentyl) (E)-but-2-enedioate (PubChem CID 158145406) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxocyclopentyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxocyclopentyl) (E)-but-2-enedioate
PubChem CID158145406
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Name1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxocyclopentyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OC1CCCC1=O)OCCCCN1CCOCC1
InChIInChI=1S/C17H25NO6/c19-14-4-3-5-15(14)24-17(21)7-6-16(20)23-11-2-1-8-18-9-12-22-13-10-18/h6-7,15H,1-5,8-13H2/b7-6+
InChIKeyINZGQNDXWLFTII-VOTSOKGWSA-N
XLogP0.86
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoic acid
CID 71711598
4-(8-morpholin-4-yloctoxy)-4-oxobut-2-enoic acid
CID 154097579
bis(2-morpholin-4-ylethyl) but-2-enedioate
CID 69032977
1-O-ethyl 4-O-(3-morpholin-4-ylpropyl) but-2-enedioate
CID 78155177
4-O-(2-morpholin-4-ylethyl) 1-O-pentyl (E)-but-2-enedioate
CID 71711808
4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate
CID 122436307
4-O-[2-hydroxy-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122667401
(2-oxocyclohexyl) 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 5122490
1-O-methyl 4-O-(5-morpholin-4-ylpentyl) but-2-enedioate;2-methyl-3-(5-morpholin-4-ylpentyl)but-2-enedioic acid
CID 158699616
(2E,6E)-2,6-bis[[4-(4-morpholin-4-ylbutoxy)phenyl]methylidene]cyclohexan-1-one
CID 71518857
4-(morpholin-4-ylmethoxy)-4-oxobut-2-enoic acid
CID 123954244
6-(2-morpholin-4-ylethoxy)hexanamide
CID 67176571

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxocyclopentyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxocyclopentyl) (E)-but-2-enedioate (CID 158145406) is 1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxocyclopentyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxocyclopentyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxocyclopentyl) (E)-but-2-enedioate is O=C(/C=C/C(=O)OC1CCCC1=O)OCCCCN1CCOCC1.
What is the InChIKey of 1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxocyclopentyl) (E)-but-2-enedioate?
The InChIKey is INZGQNDXWLFTII-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H25NO6/c19-14-4-3-5-15(14)24-17(21)7-6-16(20)23-11-2-1-8-18-9-12-22-13-10-18/h6-7,15H,1-5,8-13H2/b7-6+.
What are the key properties of 1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxocyclopentyl) (E)-but-2-enedioate?
1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxocyclopentyl) (E)-but-2-enedioate has a molecular weight of 339.39 g/mol, XLogP of 0.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxocyclopentyl) (E)-but-2-enedioate is sourced from PubChem (CID 158145406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).