1-O-[2-(dimethylamino)ethyl] 4-O-propan-2-yl but-2-enedioate

C11H19NO4 — CID 85365439

IUPAC1-O-[2-(dimethylamino)ethyl] 4-O-propan-2-yl but-2-enedioate
SMILESCC(C)OC(=O)C=CC(=O)OCCN(C)C
InChIInChI=1S/C11H19NO4/c1-9(2)16-11(14)6-5-10(13)15-8-7-12(3)4/h5-6,9H,7-8H2,1-4H3
InChIKeyWAOWSLNUQUOMQI-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.60
Rot. Bonds6

About 1-O-[2-(dimethylamino)ethyl] 4-O-propan-2-yl but-2-enedioate

1-O-[2-(dimethylamino)ethyl] 4-O-propan-2-yl but-2-enedioate (PubChem CID 85365439) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-O-[2-(dimethylamino)ethyl] 4-O-propan-2-yl but-2-enedioate.

Molecular Properties

Compound Name1-O-[2-(dimethylamino)ethyl] 4-O-propan-2-yl but-2-enedioate
PubChem CID85365439
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name1-O-[2-(dimethylamino)ethyl] 4-O-propan-2-yl but-2-enedioate
SMILESCC(C)OC(=O)C=CC(=O)OCCN(C)C
InChIInChI=1S/C11H19NO4/c1-9(2)16-11(14)6-5-10(13)15-8-7-12(3)4/h5-6,9H,7-8H2,1-4H3
InChIKeyWAOWSLNUQUOMQI-UHFFFAOYSA-N
XLogP0.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709963
1-O-decyl 4-O-propan-2-yl but-2-enedioate
CID 173393743
1-O-heptadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709848
4-O-[2-(dimethylamino)ethyl] 1-O-hexyl (E)-but-2-enedioate
CID 91693812
1-O-octadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709849
4-O-[2-(dimethylamino)ethyl] 1-O-octyl (E)-but-2-enedioate
CID 91693814
2-(dimethylamino)ethyl 2-hydroxypropanoate
CID 14179203
butane;dipropan-2-yl (E)-but-2-enedioate
CID 90185025
bis[6-(dimethylamino)hexyl] (Z)-but-2-enedioate
CID 87123530
propan-2-yl (E)-4-(dimethylamino)but-2-enoate
CID 143826764
4-oxo-4-(2-propan-2-yloxycarbonyloxyethoxy)but-2-enoic acid
CID 91591713
4-O-propan-2-yl 1-O-[2-(propan-2-ylsulfonylamino)ethyl] (E)-but-2-enedioate
CID 126491681

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(dimethylamino)ethyl] 4-O-propan-2-yl but-2-enedioate?
The IUPAC name of 1-O-[2-(dimethylamino)ethyl] 4-O-propan-2-yl but-2-enedioate (CID 85365439) is 1-O-[2-(dimethylamino)ethyl] 4-O-propan-2-yl but-2-enedioate.
What is the SMILES notation for 1-O-[2-(dimethylamino)ethyl] 4-O-propan-2-yl but-2-enedioate?
The canonical SMILES for 1-O-[2-(dimethylamino)ethyl] 4-O-propan-2-yl but-2-enedioate is CC(C)OC(=O)C=CC(=O)OCCN(C)C.
What is the InChIKey of 1-O-[2-(dimethylamino)ethyl] 4-O-propan-2-yl but-2-enedioate?
The InChIKey is WAOWSLNUQUOMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-9(2)16-11(14)6-5-10(13)15-8-7-12(3)4/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 1-O-[2-(dimethylamino)ethyl] 4-O-propan-2-yl but-2-enedioate?
1-O-[2-(dimethylamino)ethyl] 4-O-propan-2-yl but-2-enedioate has a molecular weight of 229.28 g/mol, XLogP of 0.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(dimethylamino)ethyl] 4-O-propan-2-yl but-2-enedioate is sourced from PubChem (CID 85365439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).