2-[methyl-[(3E,5E)-6-methyl-4-(2-methylphenyl)-5-[(Z)-prop-1-enyl]octa-3,5,7-trienyl]amino]acetic acid

C22H29NO2 — CID 143278574

IUPAC2-[methyl-[(3E,5E)-6-methyl-4-(2-methylphenyl)-5-[(Z)-prop-1-enyl]octa-3,5,7-trienyl]amino]acetic acid
SMILESC=C/C(C)=C(\C=C/C)C(=C\CCN(C)CC(=O)O)/c1ccccc1C
InChIInChI=1S/C22H29NO2/c1-6-11-19(17(3)7-2)21(20-13-9-8-12-18(20)4)14-10-15-23(5)16-22(24)25/h6-9,11-14H,2,10,15-16H2,1,3-5H3,(H,24,25)/b11-6-,19-17+,21-14+
InChIKeyXTIAVSQDOCCQOV-PEYNZXOTSA-N
MW339.48 g/mol
LogP4.86
Rot. Bonds9

About 2-[methyl-[(3E,5E)-6-methyl-4-(2-methylphenyl)-5-[(Z)-prop-1-enyl]octa-3,5,7-trienyl]amino]acetic acid

2-[methyl-[(3E,5E)-6-methyl-4-(2-methylphenyl)-5-[(Z)-prop-1-enyl]octa-3,5,7-trienyl]amino]acetic acid (PubChem CID 143278574) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-[methyl-[(3E,5E)-6-methyl-4-(2-methylphenyl)-5-[(Z)-prop-1-enyl]octa-3,5,7-trienyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[(3E,5E)-6-methyl-4-(2-methylphenyl)-5-[(Z)-prop-1-enyl]octa-3,5,7-trienyl]amino]acetic acid
PubChem CID143278574
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name2-[methyl-[(3E,5E)-6-methyl-4-(2-methylphenyl)-5-[(Z)-prop-1-enyl]octa-3,5,7-trienyl]amino]acetic acid
SMILESC=C/C(C)=C(\C=C/C)C(=C\CCN(C)CC(=O)O)/c1ccccc1C
InChIInChI=1S/C22H29NO2/c1-6-11-19(17(3)7-2)21(20-13-9-8-12-18(20)4)14-10-15-23(5)16-22(24)25/h6-9,11-14H,2,10,15-16H2,1,3-5H3,(H,24,25)/b11-6-,19-17+,21-14+
InChIKeyXTIAVSQDOCCQOV-PEYNZXOTSA-N
XLogP4.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(3E,5E)-6-methyl-4-(2-methylphenyl)-5-[(Z)-prop-1-enyl]octa-3,5,7-trienyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[(3E,5E)-6-methyl-4-(2-methylphenyl)-5-[(Z)-prop-1-enyl]octa-3,5,7-trienyl]amino]acetic acid (CID 143278574) is 2-[methyl-[(3E,5E)-6-methyl-4-(2-methylphenyl)-5-[(Z)-prop-1-enyl]octa-3,5,7-trienyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[(3E,5E)-6-methyl-4-(2-methylphenyl)-5-[(Z)-prop-1-enyl]octa-3,5,7-trienyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[(3E,5E)-6-methyl-4-(2-methylphenyl)-5-[(Z)-prop-1-enyl]octa-3,5,7-trienyl]amino]acetic acid is C=C/C(C)=C(\C=C/C)C(=C\CCN(C)CC(=O)O)/c1ccccc1C.
What is the InChIKey of 2-[methyl-[(3E,5E)-6-methyl-4-(2-methylphenyl)-5-[(Z)-prop-1-enyl]octa-3,5,7-trienyl]amino]acetic acid?
The InChIKey is XTIAVSQDOCCQOV-PEYNZXOTSA-N. The full InChI is InChI=1S/C22H29NO2/c1-6-11-19(17(3)7-2)21(20-13-9-8-12-18(20)4)14-10-15-23(5)16-22(24)25/h6-9,11-14H,2,10,15-16H2,1,3-5H3,(H,24,25)/b11-6-,19-17+,21-14+.
What are the key properties of 2-[methyl-[(3E,5E)-6-methyl-4-(2-methylphenyl)-5-[(Z)-prop-1-enyl]octa-3,5,7-trienyl]amino]acetic acid?
2-[methyl-[(3E,5E)-6-methyl-4-(2-methylphenyl)-5-[(Z)-prop-1-enyl]octa-3,5,7-trienyl]amino]acetic acid has a molecular weight of 339.48 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(3E,5E)-6-methyl-4-(2-methylphenyl)-5-[(Z)-prop-1-enyl]octa-3,5,7-trienyl]amino]acetic acid is sourced from PubChem (CID 143278574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).