1-O-ethyl 4-O-methyl 3-[bis(prop-2-enyl)amino]-2-methylbutanedioate

C14H23NO4 — CID 102412547

IUPAC1-O-ethyl 4-O-methyl 3-[bis(prop-2-enyl)amino]-2-methylbutanedioate
SMILESC=CCN(CC=C)C(C(=O)OC)C(C)C(=O)OCC
InChIInChI=1S/C14H23NO4/c1-6-9-15(10-7-2)12(14(17)18-5)11(4)13(16)19-8-3/h6-7,11-12H,1-2,8-10H2,3-5H3
InChIKeyJARMQQIZQMCTJL-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.40
Rot. Bonds9

About 1-O-ethyl 4-O-methyl 3-[bis(prop-2-enyl)amino]-2-methylbutanedioate

1-O-ethyl 4-O-methyl 3-[bis(prop-2-enyl)amino]-2-methylbutanedioate (PubChem CID 102412547) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl 3-[bis(prop-2-enyl)amino]-2-methylbutanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl 3-[bis(prop-2-enyl)amino]-2-methylbutanedioate
PubChem CID102412547
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name1-O-ethyl 4-O-methyl 3-[bis(prop-2-enyl)amino]-2-methylbutanedioate
SMILESC=CCN(CC=C)C(C(=O)OC)C(C)C(=O)OCC
InChIInChI=1S/C14H23NO4/c1-6-9-15(10-7-2)12(14(17)18-5)11(4)13(16)19-8-3/h6-7,11-12H,1-2,8-10H2,3-5H3
InChIKeyJARMQQIZQMCTJL-UHFFFAOYSA-N
XLogP1.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl 3-[bis(prop-2-enyl)amino]-2-methylbutanedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl 3-[bis(prop-2-enyl)amino]-2-methylbutanedioate (CID 102412547) is 1-O-ethyl 4-O-methyl 3-[bis(prop-2-enyl)amino]-2-methylbutanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl 3-[bis(prop-2-enyl)amino]-2-methylbutanedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl 3-[bis(prop-2-enyl)amino]-2-methylbutanedioate is C=CCN(CC=C)C(C(=O)OC)C(C)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 4-O-methyl 3-[bis(prop-2-enyl)amino]-2-methylbutanedioate?
The InChIKey is JARMQQIZQMCTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-6-9-15(10-7-2)12(14(17)18-5)11(4)13(16)19-8-3/h6-7,11-12H,1-2,8-10H2,3-5H3.
What are the key properties of 1-O-ethyl 4-O-methyl 3-[bis(prop-2-enyl)amino]-2-methylbutanedioate?
1-O-ethyl 4-O-methyl 3-[bis(prop-2-enyl)amino]-2-methylbutanedioate has a molecular weight of 269.34 g/mol, XLogP of 1.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl 3-[bis(prop-2-enyl)amino]-2-methylbutanedioate is sourced from PubChem (CID 102412547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).