1-O-[3-(dimethylamino)propyl] 4-O-methyl 2-methylidenebutanedioate

C11H19NO4 — CID 54067098

IUPAC1-O-[3-(dimethylamino)propyl] 4-O-methyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC)C(=O)OCCCN(C)C
InChIInChI=1S/C11H19NO4/c1-9(8-10(13)15-4)11(14)16-7-5-6-12(2)3/h1,5-8H2,2-4H3
InChIKeyMDTJXEMEDLLFGR-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.60
Rot. Bonds7

About 1-O-[3-(dimethylamino)propyl] 4-O-methyl 2-methylidenebutanedioate

1-O-[3-(dimethylamino)propyl] 4-O-methyl 2-methylidenebutanedioate (PubChem CID 54067098) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-O-[3-(dimethylamino)propyl] 4-O-methyl 2-methylidenebutanedioate.

Molecular Properties

Compound Name1-O-[3-(dimethylamino)propyl] 4-O-methyl 2-methylidenebutanedioate
PubChem CID54067098
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name1-O-[3-(dimethylamino)propyl] 4-O-methyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC)C(=O)OCCCN(C)C
InChIInChI=1S/C11H19NO4/c1-9(8-10(13)15-4)11(14)16-7-5-6-12(2)3/h1,5-8H2,2-4H3
InChIKeyMDTJXEMEDLLFGR-UHFFFAOYSA-N
XLogP0.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[3-(dimethylamino)propyl] 4-O-methyl 2-methylidenebutanedioate?
The IUPAC name of 1-O-[3-(dimethylamino)propyl] 4-O-methyl 2-methylidenebutanedioate (CID 54067098) is 1-O-[3-(dimethylamino)propyl] 4-O-methyl 2-methylidenebutanedioate.
What is the SMILES notation for 1-O-[3-(dimethylamino)propyl] 4-O-methyl 2-methylidenebutanedioate?
The canonical SMILES for 1-O-[3-(dimethylamino)propyl] 4-O-methyl 2-methylidenebutanedioate is C=C(CC(=O)OC)C(=O)OCCCN(C)C.
What is the InChIKey of 1-O-[3-(dimethylamino)propyl] 4-O-methyl 2-methylidenebutanedioate?
The InChIKey is MDTJXEMEDLLFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-9(8-10(13)15-4)11(14)16-7-5-6-12(2)3/h1,5-8H2,2-4H3.
What are the key properties of 1-O-[3-(dimethylamino)propyl] 4-O-methyl 2-methylidenebutanedioate?
1-O-[3-(dimethylamino)propyl] 4-O-methyl 2-methylidenebutanedioate has a molecular weight of 229.28 g/mol, XLogP of 0.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-(dimethylamino)propyl] 4-O-methyl 2-methylidenebutanedioate is sourced from PubChem (CID 54067098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).