4-O-[2-[[(2E)-4-methoxypenta-2,4-dienoyl]oxymethyl]-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate

C19H27NO8 — CID 126554489

IUPAC4-O-[2-[[(2E)-4-methoxypenta-2,4-dienoyl]oxymethyl]-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate
SMILESC=C(/C=C/C(=O)OCC(COC(=O)/C=C/C(=O)OC)CN1CCOCC1)OC
InChIInChI=1S/C19H27NO8/c1-15(24-2)4-5-18(22)27-13-16(12-20-8-10-26-11-9-20)14-28-19(23)7-6-17(21)25-3/h4-7,16H,1,8-14H2,2-3H3/b5-4+,7-6+
InChIKeyDBAKDLNGVXXQQN-YTXTXJHMSA-N
MW397.42 g/mol
LogP0.47
Rot. Bonds11

About 4-O-[2-[[(2E)-4-methoxypenta-2,4-dienoyl]oxymethyl]-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate

4-O-[2-[[(2E)-4-methoxypenta-2,4-dienoyl]oxymethyl]-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 126554489) has the molecular formula C19H27NO8 and a molecular weight of 397.42 g/mol. Its IUPAC name is 4-O-[2-[[(2E)-4-methoxypenta-2,4-dienoyl]oxymethyl]-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-[[(2E)-4-methoxypenta-2,4-dienoyl]oxymethyl]-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID126554489
Molecular FormulaC19H27NO8
Molecular Weight397.42 g/mol
Exact Mass397.17
IUPAC Name4-O-[2-[[(2E)-4-methoxypenta-2,4-dienoyl]oxymethyl]-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate
SMILESC=C(/C=C/C(=O)OCC(COC(=O)/C=C/C(=O)OC)CN1CCOCC1)OC
InChIInChI=1S/C19H27NO8/c1-15(24-2)4-5-18(22)27-13-16(12-20-8-10-26-11-9-20)14-28-19(23)7-6-17(21)25-3/h4-7,16H,1,8-14H2,2-3H3/b5-4+,7-6+
InChIKeyDBAKDLNGVXXQQN-YTXTXJHMSA-N
XLogP0.47
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-O-[(2S)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 122436425
4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(4-methylidenepiperidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate
CID 122436274
4-O-[2-hydroxy-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122667401
bis(2-morpholin-4-ylethyl) but-2-enedioate
CID 69032977
methyl 2-(morpholin-4-ylmethyl)butanoate
CID 117242059
4-O-[3-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-2-(2-oxomorpholin-4-yl)propyl] 1-O-methyl (E)-but-2-enedioate
CID 122436484
4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-morpholin-4-yl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate
CID 122667391
methyl 3,3-dimethyl-2-(morpholin-4-ylmethyl)butanoate
CID 117242468
4-(morpholin-4-ylmethoxy)-4-oxobut-2-enoic acid
CID 123954244
[(2S)-2-hydroxy-3-morpholin-4-ylpropyl] acetate
CID 71177850
(2-hydroxy-3-morpholin-4-ylpropyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 70159413
methyl 2-formyl-3-morpholin-4-ylbut-3-enoate
CID 134987414

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[[(2E)-4-methoxypenta-2,4-dienoyl]oxymethyl]-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-[[(2E)-4-methoxypenta-2,4-dienoyl]oxymethyl]-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate (CID 126554489) is 4-O-[2-[[(2E)-4-methoxypenta-2,4-dienoyl]oxymethyl]-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-[[(2E)-4-methoxypenta-2,4-dienoyl]oxymethyl]-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-[[(2E)-4-methoxypenta-2,4-dienoyl]oxymethyl]-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate is C=C(/C=C/C(=O)OCC(COC(=O)/C=C/C(=O)OC)CN1CCOCC1)OC.
What is the InChIKey of 4-O-[2-[[(2E)-4-methoxypenta-2,4-dienoyl]oxymethyl]-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is DBAKDLNGVXXQQN-YTXTXJHMSA-N. The full InChI is InChI=1S/C19H27NO8/c1-15(24-2)4-5-18(22)27-13-16(12-20-8-10-26-11-9-20)14-28-19(23)7-6-17(21)25-3/h4-7,16H,1,8-14H2,2-3H3/b5-4+,7-6+.
What are the key properties of 4-O-[2-[[(2E)-4-methoxypenta-2,4-dienoyl]oxymethyl]-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[2-[[(2E)-4-methoxypenta-2,4-dienoyl]oxymethyl]-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 397.42 g/mol, XLogP of 0.47, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[[(2E)-4-methoxypenta-2,4-dienoyl]oxymethyl]-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 126554489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).