2-[[(2E,4Z)-7-methylocta-2,4-dienoyl]amino]prop-2-enoic acid

C12H17NO3 — CID 102362358

IUPAC2-[[(2E,4Z)-7-methylocta-2,4-dienoyl]amino]prop-2-enoic acid
SMILESC=C(NC(=O)/C=C/C=C\CC(C)C)C(=O)O
InChIInChI=1S/C12H17NO3/c1-9(2)7-5-4-6-8-11(14)13-10(3)12(15)16/h4-6,8-9H,3,7H2,1-2H3,(H,13,14)(H,15,16)/b5-4-,8-6+
InChIKeyVUFKFLMLIJLTQM-GSGSLZOQSA-N
MW223.27 g/mol
LogP1.86
Rot. Bonds6

About 2-[[(2E,4Z)-7-methylocta-2,4-dienoyl]amino]prop-2-enoic acid

2-[[(2E,4Z)-7-methylocta-2,4-dienoyl]amino]prop-2-enoic acid (PubChem CID 102362358) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-[[(2E,4Z)-7-methylocta-2,4-dienoyl]amino]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[(2E,4Z)-7-methylocta-2,4-dienoyl]amino]prop-2-enoic acid
PubChem CID102362358
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-[[(2E,4Z)-7-methylocta-2,4-dienoyl]amino]prop-2-enoic acid
SMILESC=C(NC(=O)/C=C/C=C\CC(C)C)C(=O)O
InChIInChI=1S/C12H17NO3/c1-9(2)7-5-4-6-8-11(14)13-10(3)12(15)16/h4-6,8-9H,3,7H2,1-2H3,(H,13,14)(H,15,16)/b5-4-,8-6+
InChIKeyVUFKFLMLIJLTQM-GSGSLZOQSA-N
XLogP1.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.86
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,4Z)-7-methylocta-2,4-dienoyl]amino]prop-2-enoic acid?
The IUPAC name of 2-[[(2E,4Z)-7-methylocta-2,4-dienoyl]amino]prop-2-enoic acid (CID 102362358) is 2-[[(2E,4Z)-7-methylocta-2,4-dienoyl]amino]prop-2-enoic acid.
What is the SMILES notation for 2-[[(2E,4Z)-7-methylocta-2,4-dienoyl]amino]prop-2-enoic acid?
The canonical SMILES for 2-[[(2E,4Z)-7-methylocta-2,4-dienoyl]amino]prop-2-enoic acid is C=C(NC(=O)/C=C/C=C\CC(C)C)C(=O)O.
What is the InChIKey of 2-[[(2E,4Z)-7-methylocta-2,4-dienoyl]amino]prop-2-enoic acid?
The InChIKey is VUFKFLMLIJLTQM-GSGSLZOQSA-N. The full InChI is InChI=1S/C12H17NO3/c1-9(2)7-5-4-6-8-11(14)13-10(3)12(15)16/h4-6,8-9H,3,7H2,1-2H3,(H,13,14)(H,15,16)/b5-4-,8-6+.
What are the key properties of 2-[[(2E,4Z)-7-methylocta-2,4-dienoyl]amino]prop-2-enoic acid?
2-[[(2E,4Z)-7-methylocta-2,4-dienoyl]amino]prop-2-enoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4Z)-7-methylocta-2,4-dienoyl]amino]prop-2-enoic acid is sourced from PubChem (CID 102362358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).