2-[[(2E,4E)-4-ethylhexa-2,4-dienoyl]amino]acetic acid

C10H15NO3 — CID 14329788

IUPAC2-[[(2E,4E)-4-ethylhexa-2,4-dienoyl]amino]acetic acid
SMILESC/C=C(/C=C/C(=O)NCC(=O)O)CC
InChIInChI=1S/C10H15NO3/c1-3-8(4-2)5-6-9(12)11-7-10(13)14/h3,5-6H,4,7H2,1-2H3,(H,11,12)(H,13,14)/b6-5+,8-3+
InChIKeyKATIRUKTFGFSNR-ZDSYRHETSA-N
MW197.23 g/mol
LogP1.10
Rot. Bonds5

About 2-[[(2E,4E)-4-ethylhexa-2,4-dienoyl]amino]acetic acid

2-[[(2E,4E)-4-ethylhexa-2,4-dienoyl]amino]acetic acid (PubChem CID 14329788) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 2-[[(2E,4E)-4-ethylhexa-2,4-dienoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2E,4E)-4-ethylhexa-2,4-dienoyl]amino]acetic acid
PubChem CID14329788
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name2-[[(2E,4E)-4-ethylhexa-2,4-dienoyl]amino]acetic acid
SMILESC/C=C(/C=C/C(=O)NCC(=O)O)CC
InChIInChI=1S/C10H15NO3/c1-3-8(4-2)5-6-9(12)11-7-10(13)14/h3,5-6H,4,7H2,1-2H3,(H,11,12)(H,13,14)/b6-5+,8-3+
InChIKeyKATIRUKTFGFSNR-ZDSYRHETSA-N
XLogP1.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.10
H-Bond Donors ≤ 52
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)-4-ethylhexa-2,4-dienoyl]amino]acetic acid?
The IUPAC name of 2-[[(2E,4E)-4-ethylhexa-2,4-dienoyl]amino]acetic acid (CID 14329788) is 2-[[(2E,4E)-4-ethylhexa-2,4-dienoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2E,4E)-4-ethylhexa-2,4-dienoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2E,4E)-4-ethylhexa-2,4-dienoyl]amino]acetic acid is C/C=C(/C=C/C(=O)NCC(=O)O)CC.
What is the InChIKey of 2-[[(2E,4E)-4-ethylhexa-2,4-dienoyl]amino]acetic acid?
The InChIKey is KATIRUKTFGFSNR-ZDSYRHETSA-N. The full InChI is InChI=1S/C10H15NO3/c1-3-8(4-2)5-6-9(12)11-7-10(13)14/h3,5-6H,4,7H2,1-2H3,(H,11,12)(H,13,14)/b6-5+,8-3+.
What are the key properties of 2-[[(2E,4E)-4-ethylhexa-2,4-dienoyl]amino]acetic acid?
2-[[(2E,4E)-4-ethylhexa-2,4-dienoyl]amino]acetic acid has a molecular weight of 197.23 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4E)-4-ethylhexa-2,4-dienoyl]amino]acetic acid is sourced from PubChem (CID 14329788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).