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

C12H17NO2 — CID 89194429

IUPAC2-[[(2E)-2-methyl-6-methylideneocta-2,7-dienylidene]amino]acetic acid
SMILESC=CC(=C)CC/C=C(C)/C=N/CC(=O)O
InChIInChI=1S/C12H17NO2/c1-4-10(2)6-5-7-11(3)8-13-9-12(14)15/h4,7-8H,1-2,5-6,9H2,3H3,(H,14,15)/b11-7+,13-8+
InChIKeyLIUAJANANKDZTH-ZHSLHGDYSA-N
MW207.27 g/mol
LogP2.61
Rot. Bonds7

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

2-[[(2E)-2-methyl-6-methylideneocta-2,7-dienylidene]amino]acetic acid (PubChem CID 89194429) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-[[(2E)-2-methyl-6-methylideneocta-2,7-dienylidene]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2E)-2-methyl-6-methylideneocta-2,7-dienylidene]amino]acetic acid
PubChem CID89194429
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name2-[[(2E)-2-methyl-6-methylideneocta-2,7-dienylidene]amino]acetic acid
SMILESC=CC(=C)CC/C=C(C)/C=N/CC(=O)O
InChIInChI=1S/C12H17NO2/c1-4-10(2)6-5-7-11(3)8-13-9-12(14)15/h4,7-8H,1-2,5-6,9H2,3H3,(H,14,15)/b11-7+,13-8+
InChIKeyLIUAJANANKDZTH-ZHSLHGDYSA-N
XLogP2.61
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.61
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'}

Analyze 2-[[(2E)-2-methyl-6-methylideneocta-2,7-dienylidene]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E)-2-methyl-6-methylideneocta-2,7-dienylidene]amino]acetic acid?
The IUPAC name of 2-[[(2E)-2-methyl-6-methylideneocta-2,7-dienylidene]amino]acetic acid (CID 89194429) is 2-[[(2E)-2-methyl-6-methylideneocta-2,7-dienylidene]amino]acetic acid.
What is the SMILES notation for 2-[[(2E)-2-methyl-6-methylideneocta-2,7-dienylidene]amino]acetic acid?
The canonical SMILES for 2-[[(2E)-2-methyl-6-methylideneocta-2,7-dienylidene]amino]acetic acid is C=CC(=C)CC/C=C(C)/C=N/CC(=O)O.
What is the InChIKey of 2-[[(2E)-2-methyl-6-methylideneocta-2,7-dienylidene]amino]acetic acid?
The InChIKey is LIUAJANANKDZTH-ZHSLHGDYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-4-10(2)6-5-7-11(3)8-13-9-12(14)15/h4,7-8H,1-2,5-6,9H2,3H3,(H,14,15)/b11-7+,13-8+.
What are the key properties of 2-[[(2E)-2-methyl-6-methylideneocta-2,7-dienylidene]amino]acetic acid?
2-[[(2E)-2-methyl-6-methylideneocta-2,7-dienylidene]amino]acetic acid has a molecular weight of 207.27 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E)-2-methyl-6-methylideneocta-2,7-dienylidene]amino]acetic acid is sourced from PubChem (CID 89194429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).