3-[bis(2-methoxyethyl)amino]-2-methylpent-2-enoic acid

C12H23NO4 — CID 57251076

IUPAC3-[bis(2-methoxyethyl)amino]-2-methylpent-2-enoic acid
SMILESCCC(=C(C)C(=O)O)N(CCOC)CCOC
InChIInChI=1S/C12H23NO4/c1-5-11(10(2)12(14)15)13(6-8-16-3)7-9-17-4/h5-9H2,1-4H3,(H,14,15)
InChIKeyGPFLPQGVRLJHQX-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.35
Rot. Bonds9

About 3-[bis(2-methoxyethyl)amino]-2-methylpent-2-enoic acid

3-[bis(2-methoxyethyl)amino]-2-methylpent-2-enoic acid (PubChem CID 57251076) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-[bis(2-methoxyethyl)amino]-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name3-[bis(2-methoxyethyl)amino]-2-methylpent-2-enoic acid
PubChem CID57251076
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name3-[bis(2-methoxyethyl)amino]-2-methylpent-2-enoic acid
SMILESCCC(=C(C)C(=O)O)N(CCOC)CCOC
InChIInChI=1S/C12H23NO4/c1-5-11(10(2)12(14)15)13(6-8-16-3)7-9-17-4/h5-9H2,1-4H3,(H,14,15)
InChIKeyGPFLPQGVRLJHQX-UHFFFAOYSA-N
XLogP1.35
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-methoxyethyl)amino]-2-methylpent-2-enoic acid?
The IUPAC name of 3-[bis(2-methoxyethyl)amino]-2-methylpent-2-enoic acid (CID 57251076) is 3-[bis(2-methoxyethyl)amino]-2-methylpent-2-enoic acid.
What is the SMILES notation for 3-[bis(2-methoxyethyl)amino]-2-methylpent-2-enoic acid?
The canonical SMILES for 3-[bis(2-methoxyethyl)amino]-2-methylpent-2-enoic acid is CCC(=C(C)C(=O)O)N(CCOC)CCOC.
What is the InChIKey of 3-[bis(2-methoxyethyl)amino]-2-methylpent-2-enoic acid?
The InChIKey is GPFLPQGVRLJHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-5-11(10(2)12(14)15)13(6-8-16-3)7-9-17-4/h5-9H2,1-4H3,(H,14,15).
What are the key properties of 3-[bis(2-methoxyethyl)amino]-2-methylpent-2-enoic acid?
3-[bis(2-methoxyethyl)amino]-2-methylpent-2-enoic acid has a molecular weight of 245.32 g/mol, XLogP of 1.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-methoxyethyl)amino]-2-methylpent-2-enoic acid is sourced from PubChem (CID 57251076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).