2-[[(2E,4E)-2-methyl-6-methylideneocta-2,4,7-trienylidene]amino]acetic acid

C12H15NO2 — CID 89194430

IUPAC2-[[(2E,4E)-2-methyl-6-methylideneocta-2,4,7-trienylidene]amino]acetic acid
SMILESC=CC(=C)/C=C/C=C(C)/C=N/CC(=O)O
InChIInChI=1S/C12H15NO2/c1-4-10(2)6-5-7-11(3)8-13-9-12(14)15/h4-8H,1-2,9H2,3H3,(H,14,15)/b6-5+,11-7+,13-8+
InChIKeyKIEGCYILXKBDLN-UARZLGBGSA-N
MW205.26 g/mol
LogP2.39
Rot. Bonds6

About 2-[[(2E,4E)-2-methyl-6-methylideneocta-2,4,7-trienylidene]amino]acetic acid

2-[[(2E,4E)-2-methyl-6-methylideneocta-2,4,7-trienylidene]amino]acetic acid (PubChem CID 89194430) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-[[(2E,4E)-2-methyl-6-methylideneocta-2,4,7-trienylidene]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2E,4E)-2-methyl-6-methylideneocta-2,4,7-trienylidene]amino]acetic acid
PubChem CID89194430
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name2-[[(2E,4E)-2-methyl-6-methylideneocta-2,4,7-trienylidene]amino]acetic acid
SMILESC=CC(=C)/C=C/C=C(C)/C=N/CC(=O)O
InChIInChI=1S/C12H15NO2/c1-4-10(2)6-5-7-11(3)8-13-9-12(14)15/h4-8H,1-2,9H2,3H3,(H,14,15)/b6-5+,11-7+,13-8+
InChIKeyKIEGCYILXKBDLN-UARZLGBGSA-N
XLogP2.39
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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)-2-methyl-6-methylideneocta-2,4,7-trienylidene]amino]acetic acid?
The IUPAC name of 2-[[(2E,4E)-2-methyl-6-methylideneocta-2,4,7-trienylidene]amino]acetic acid (CID 89194430) is 2-[[(2E,4E)-2-methyl-6-methylideneocta-2,4,7-trienylidene]amino]acetic acid.
What is the SMILES notation for 2-[[(2E,4E)-2-methyl-6-methylideneocta-2,4,7-trienylidene]amino]acetic acid?
The canonical SMILES for 2-[[(2E,4E)-2-methyl-6-methylideneocta-2,4,7-trienylidene]amino]acetic acid is C=CC(=C)/C=C/C=C(C)/C=N/CC(=O)O.
What is the InChIKey of 2-[[(2E,4E)-2-methyl-6-methylideneocta-2,4,7-trienylidene]amino]acetic acid?
The InChIKey is KIEGCYILXKBDLN-UARZLGBGSA-N. The full InChI is InChI=1S/C12H15NO2/c1-4-10(2)6-5-7-11(3)8-13-9-12(14)15/h4-8H,1-2,9H2,3H3,(H,14,15)/b6-5+,11-7+,13-8+.
What are the key properties of 2-[[(2E,4E)-2-methyl-6-methylideneocta-2,4,7-trienylidene]amino]acetic acid?
2-[[(2E,4E)-2-methyl-6-methylideneocta-2,4,7-trienylidene]amino]acetic acid has a molecular weight of 205.26 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4E)-2-methyl-6-methylideneocta-2,4,7-trienylidene]amino]acetic acid is sourced from PubChem (CID 89194430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).