4-O-[2-hydroxy-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate

C16H25NO8 — CID 122667401

IUPAC4-O-[2-hydroxy-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(O)C(=O)OCCCCN1CCOCC1
InChIInChI=1S/C16H25NO8/c1-22-14(19)4-5-15(20)25-12-13(18)16(21)24-9-3-2-6-17-7-10-23-11-8-17/h4-5,13,18H,2-3,6-12H2,1H3/b5-4+
InChIKeyVMTBRHJIHVOPPT-SNAWJCMRSA-N
MW359.38 g/mol
LogP-0.72
Rot. Bonds10

About 4-O-[2-hydroxy-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate

4-O-[2-hydroxy-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 122667401) has the molecular formula C16H25NO8 and a molecular weight of 359.38 g/mol. Its IUPAC name is 4-O-[2-hydroxy-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-hydroxy-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID122667401
Molecular FormulaC16H25NO8
Molecular Weight359.38 g/mol
Exact Mass359.16
IUPAC Name4-O-[2-hydroxy-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(O)C(=O)OCCCCN1CCOCC1
InChIInChI=1S/C16H25NO8/c1-22-14(19)4-5-15(20)25-12-13(18)16(21)24-9-3-2-6-17-7-10-23-11-8-17/h4-5,13,18H,2-3,6-12H2,1H3/b5-4+
InChIKeyVMTBRHJIHVOPPT-SNAWJCMRSA-N
XLogP-0.72
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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
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
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-[(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-(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
bis(2-morpholin-4-ylethyl) but-2-enedioate
CID 69032977
4-O-[2-[[(2E)-4-methoxypenta-2,4-dienoyl]oxymethyl]-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 126554489
ethane;3-morpholin-4-ylpropyl 2-methylpropanoate
CID 172564142
4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate;4-O-[2-[(E)-4-ethoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate;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;4-O-[2-[(E)-4-(2-morpholin-4-ylethoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[2-[(E)-4-oxo-4-propan-2-yloxybut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 160835687
1-O-ethyl 3-O-(7-morpholin-4-ylheptyl) 2-ethylpropanedioate
CID 67760616

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-hydroxy-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-hydroxy-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate (CID 122667401) is 4-O-[2-hydroxy-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-hydroxy-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-hydroxy-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCC(O)C(=O)OCCCCN1CCOCC1.
What is the InChIKey of 4-O-[2-hydroxy-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is VMTBRHJIHVOPPT-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H25NO8/c1-22-14(19)4-5-15(20)25-12-13(18)16(21)24-9-3-2-6-17-7-10-23-11-8-17/h4-5,13,18H,2-3,6-12H2,1H3/b5-4+.
What are the key properties of 4-O-[2-hydroxy-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[2-hydroxy-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 359.38 g/mol, XLogP of -0.72, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-hydroxy-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 122667401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).