2-[[(2E,4E)-hexa-2,4-dienoyl]-methylamino]acetic acid

C9H13NO3 — CID 24708453

IUPAC2-[[(2E,4E)-hexa-2,4-dienoyl]-methylamino]acetic acid
SMILESC/C=C/C=C/C(=O)N(C)CC(=O)O
InChIInChI=1S/C9H13NO3/c1-3-4-5-6-8(11)10(2)7-9(12)13/h3-6H,7H2,1-2H3,(H,12,13)/b4-3+,6-5+
InChIKeyMLFGYGFMPKDONG-VNKDHWASSA-N
MW183.21 g/mol
LogP0.66
Rot. Bonds4

About 2-[[(2E,4E)-hexa-2,4-dienoyl]-methylamino]acetic acid

2-[[(2E,4E)-hexa-2,4-dienoyl]-methylamino]acetic acid (PubChem CID 24708453) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-[[(2E,4E)-hexa-2,4-dienoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2E,4E)-hexa-2,4-dienoyl]-methylamino]acetic acid
PubChem CID24708453
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name2-[[(2E,4E)-hexa-2,4-dienoyl]-methylamino]acetic acid
SMILESC/C=C/C=C/C(=O)N(C)CC(=O)O
InChIInChI=1S/C9H13NO3/c1-3-4-5-6-8(11)10(2)7-9(12)13/h3-6H,7H2,1-2H3,(H,12,13)/b4-3+,6-5+
InChIKeyMLFGYGFMPKDONG-VNKDHWASSA-N
XLogP0.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,4E)-hexa-2,4-dienoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[(2E,4E)-hexa-2,4-dienoyl]-methylamino]acetic acid (CID 24708453) is 2-[[(2E,4E)-hexa-2,4-dienoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(2E,4E)-hexa-2,4-dienoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(2E,4E)-hexa-2,4-dienoyl]-methylamino]acetic acid is C/C=C/C=C/C(=O)N(C)CC(=O)O.
What is the InChIKey of 2-[[(2E,4E)-hexa-2,4-dienoyl]-methylamino]acetic acid?
The InChIKey is MLFGYGFMPKDONG-VNKDHWASSA-N. The full InChI is InChI=1S/C9H13NO3/c1-3-4-5-6-8(11)10(2)7-9(12)13/h3-6H,7H2,1-2H3,(H,12,13)/b4-3+,6-5+.
What are the key properties of 2-[[(2E,4E)-hexa-2,4-dienoyl]-methylamino]acetic acid?
2-[[(2E,4E)-hexa-2,4-dienoyl]-methylamino]acetic acid has a molecular weight of 183.21 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4E)-hexa-2,4-dienoyl]-methylamino]acetic acid is sourced from PubChem (CID 24708453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).