1-O-methyl 4-O-(5-morpholin-4-ylpentyl) but-2-enedioate;2-methyl-3-(5-morpholin-4-ylpentyl)but-2-enedioic acid

C28H46N2O10 — CID 158699616

IUPAC1-O-methyl 4-O-(5-morpholin-4-ylpentyl) but-2-enedioate;2-methyl-3-(5-morpholin-4-ylpentyl)but-2-enedioic acid
SMILESCC(C(=O)O)=C(CCCCCN1CCOCC1)C(=O)O.COC(=O)C=CC(=O)OCCCCCN1CCOCC1
InChIInChI=1S/2C14H23NO5/c1-18-13(16)5-6-14(17)20-10-4-2-3-7-15-8-11-19-12-9-15;1-11(13(16)17)12(14(18)19)5-3-2-4-6-15-7-9-20-10-8-15/h5-6H,2-4,7-12H2,1H3;2-10H2,1H3,(H,16,17)(H,18,19)
InChIKeyIHJJIWMNUIAROF-UHFFFAOYSA-N
MW570.68 g/mol
LogP2.13
Rot. Bonds16

About 1-O-methyl 4-O-(5-morpholin-4-ylpentyl) but-2-enedioate;2-methyl-3-(5-morpholin-4-ylpentyl)but-2-enedioic acid

1-O-methyl 4-O-(5-morpholin-4-ylpentyl) but-2-enedioate;2-methyl-3-(5-morpholin-4-ylpentyl)but-2-enedioic acid (PubChem CID 158699616) has the molecular formula C28H46N2O10 and a molecular weight of 570.68 g/mol. Its IUPAC name is 1-O-methyl 4-O-(5-morpholin-4-ylpentyl) but-2-enedioate;2-methyl-3-(5-morpholin-4-ylpentyl)but-2-enedioic acid.

Molecular Properties

Compound Name1-O-methyl 4-O-(5-morpholin-4-ylpentyl) but-2-enedioate;2-methyl-3-(5-morpholin-4-ylpentyl)but-2-enedioic acid
PubChem CID158699616
Molecular FormulaC28H46N2O10
Molecular Weight570.68 g/mol
Exact Mass570.32
IUPAC Name1-O-methyl 4-O-(5-morpholin-4-ylpentyl) but-2-enedioate;2-methyl-3-(5-morpholin-4-ylpentyl)but-2-enedioic acid
SMILESCC(C(=O)O)=C(CCCCCN1CCOCC1)C(=O)O.COC(=O)C=CC(=O)OCCCCCN1CCOCC1
InChIInChI=1S/2C14H23NO5/c1-18-13(16)5-6-14(17)20-10-4-2-3-7-15-8-11-19-12-9-15;1-11(13(16)17)12(14(18)19)5-3-2-4-6-15-7-9-20-10-8-15/h5-6H,2-4,7-12H2,1H3;2-10H2,1H3,(H,16,17)(H,18,19)
InChIKeyIHJJIWMNUIAROF-UHFFFAOYSA-N
XLogP2.13
TPSA152.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.68
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

4-(8-morpholin-4-yloctoxy)-4-oxobut-2-enoic acid
CID 154097579
(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoic acid
CID 71711598
4-O-[2-hydroxy-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122667401
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
bis(2-morpholin-4-ylethyl) but-2-enedioate
CID 69032977
2-(6-morpholin-4-ylhexyl)-3-propan-2-ylbut-2-enedioic acid
CID 154077710
tetradecyl 3-morpholin-4-ylpropanoate
CID 59204007
N-methyl-7-morpholin-4-ylheptanamide
CID 176680363
(8-morpholin-4-yl-4-oxooctyl) 2-methylprop-2-enoate
CID 58372176
6-(2-morpholin-4-ylethoxy)hexanamide
CID 67176571
ethane;N-methyl-7-morpholin-4-ylheptanamide
CID 176680362

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-(5-morpholin-4-ylpentyl) but-2-enedioate;2-methyl-3-(5-morpholin-4-ylpentyl)but-2-enedioic acid?
The IUPAC name of 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) is 1-O-methyl 4-O-(5-morpholin-4-ylpentyl) but-2-enedioate;2-methyl-3-(5-morpholin-4-ylpentyl)but-2-enedioic acid.
What is the SMILES notation for 1-O-methyl 4-O-(5-morpholin-4-ylpentyl) but-2-enedioate;2-methyl-3-(5-morpholin-4-ylpentyl)but-2-enedioic acid?
The canonical SMILES for 1-O-methyl 4-O-(5-morpholin-4-ylpentyl) but-2-enedioate;2-methyl-3-(5-morpholin-4-ylpentyl)but-2-enedioic acid is CC(C(=O)O)=C(CCCCCN1CCOCC1)C(=O)O.COC(=O)C=CC(=O)OCCCCCN1CCOCC1.
What is the InChIKey of 1-O-methyl 4-O-(5-morpholin-4-ylpentyl) but-2-enedioate;2-methyl-3-(5-morpholin-4-ylpentyl)but-2-enedioic acid?
The InChIKey is IHJJIWMNUIAROF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H23NO5/c1-18-13(16)5-6-14(17)20-10-4-2-3-7-15-8-11-19-12-9-15;1-11(13(16)17)12(14(18)19)5-3-2-4-6-15-7-9-20-10-8-15/h5-6H,2-4,7-12H2,1H3;2-10H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 1-O-methyl 4-O-(5-morpholin-4-ylpentyl) but-2-enedioate;2-methyl-3-(5-morpholin-4-ylpentyl)but-2-enedioic acid?
1-O-methyl 4-O-(5-morpholin-4-ylpentyl) but-2-enedioate;2-methyl-3-(5-morpholin-4-ylpentyl)but-2-enedioic acid has a molecular weight of 570.68 g/mol, XLogP of 2.13, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-(5-morpholin-4-ylpentyl) but-2-enedioate;2-methyl-3-(5-morpholin-4-ylpentyl)but-2-enedioic acid is sourced from PubChem (CID 158699616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).