(E)-3-[bis(1-methoxyethyl)amino]-2-methylpent-2-enoic acid

C12H23NO4 — CID 87665455

IUPAC(E)-3-[bis(1-methoxyethyl)amino]-2-methylpent-2-enoic acid
SMILESCC/C(=C(/C)C(=O)O)N(C(C)OC)C(C)OC
InChIInChI=1S/C12H23NO4/c1-7-11(8(2)12(14)15)13(9(3)16-5)10(4)17-6/h9-10H,7H2,1-6H3,(H,14,15)/b11-8+
InChIKeyLJXVTLSXVJMNMQ-DHZHZOJOSA-N
MW245.32 g/mol
LogP2.04
Rot. Bonds7

About (E)-3-[bis(1-methoxyethyl)amino]-2-methylpent-2-enoic acid

(E)-3-[bis(1-methoxyethyl)amino]-2-methylpent-2-enoic acid (PubChem CID 87665455) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is (E)-3-[bis(1-methoxyethyl)amino]-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[bis(1-methoxyethyl)amino]-2-methylpent-2-enoic acid
PubChem CID87665455
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name(E)-3-[bis(1-methoxyethyl)amino]-2-methylpent-2-enoic acid
SMILESCC/C(=C(/C)C(=O)O)N(C(C)OC)C(C)OC
InChIInChI=1S/C12H23NO4/c1-7-11(8(2)12(14)15)13(9(3)16-5)10(4)17-6/h9-10H,7H2,1-6H3,(H,14,15)/b11-8+
InChIKeyLJXVTLSXVJMNMQ-DHZHZOJOSA-N
XLogP2.04
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[bis(1-methoxyethyl)amino]-2-methylpent-2-enoic acid?
The IUPAC name of (E)-3-[bis(1-methoxyethyl)amino]-2-methylpent-2-enoic acid (CID 87665455) is (E)-3-[bis(1-methoxyethyl)amino]-2-methylpent-2-enoic acid.
What is the SMILES notation for (E)-3-[bis(1-methoxyethyl)amino]-2-methylpent-2-enoic acid?
The canonical SMILES for (E)-3-[bis(1-methoxyethyl)amino]-2-methylpent-2-enoic acid is CC/C(=C(/C)C(=O)O)N(C(C)OC)C(C)OC.
What is the InChIKey of (E)-3-[bis(1-methoxyethyl)amino]-2-methylpent-2-enoic acid?
The InChIKey is LJXVTLSXVJMNMQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H23NO4/c1-7-11(8(2)12(14)15)13(9(3)16-5)10(4)17-6/h9-10H,7H2,1-6H3,(H,14,15)/b11-8+.
What are the key properties of (E)-3-[bis(1-methoxyethyl)amino]-2-methylpent-2-enoic acid?
(E)-3-[bis(1-methoxyethyl)amino]-2-methylpent-2-enoic acid has a molecular weight of 245.32 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[bis(1-methoxyethyl)amino]-2-methylpent-2-enoic acid is sourced from PubChem (CID 87665455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).