4-amino-3-[(2E)-3,6,7-trimethylocta-2,6-dienyl]benzoic acid

C18H25NO2 — CID 156582194

IUPAC4-amino-3-[(2E)-3,6,7-trimethylocta-2,6-dienyl]benzoic acid
SMILESCC(C)=C(C)CC/C(C)=C/Cc1cc(C(=O)O)ccc1N
InChIInChI=1S/C18H25NO2/c1-12(2)14(4)7-5-13(3)6-8-15-11-16(18(20)21)9-10-17(15)19/h6,9-11H,5,7-8,19H2,1-4H3,(H,20,21)/b13-6+
InChIKeySPJGSJRVZWOJLW-AWNIVKPZSA-N
MW287.40 g/mol
LogP4.59
Rot. Bonds6

About 4-amino-3-[(2E)-3,6,7-trimethylocta-2,6-dienyl]benzoic acid

4-amino-3-[(2E)-3,6,7-trimethylocta-2,6-dienyl]benzoic acid (PubChem CID 156582194) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 4-amino-3-[(2E)-3,6,7-trimethylocta-2,6-dienyl]benzoic acid.

Molecular Properties

Compound Name4-amino-3-[(2E)-3,6,7-trimethylocta-2,6-dienyl]benzoic acid
PubChem CID156582194
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name4-amino-3-[(2E)-3,6,7-trimethylocta-2,6-dienyl]benzoic acid
SMILESCC(C)=C(C)CC/C(C)=C/Cc1cc(C(=O)O)ccc1N
InChIInChI=1S/C18H25NO2/c1-12(2)14(4)7-5-13(3)6-8-15-11-16(18(20)21)9-10-17(15)19/h6,9-11H,5,7-8,19H2,1-4H3,(H,20,21)/b13-6+
InChIKeySPJGSJRVZWOJLW-AWNIVKPZSA-N
XLogP4.59
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(2E)-3,6,7-trimethylocta-2,6-dienyl]benzoic acid?
The IUPAC name of 4-amino-3-[(2E)-3,6,7-trimethylocta-2,6-dienyl]benzoic acid (CID 156582194) is 4-amino-3-[(2E)-3,6,7-trimethylocta-2,6-dienyl]benzoic acid.
What is the SMILES notation for 4-amino-3-[(2E)-3,6,7-trimethylocta-2,6-dienyl]benzoic acid?
The canonical SMILES for 4-amino-3-[(2E)-3,6,7-trimethylocta-2,6-dienyl]benzoic acid is CC(C)=C(C)CC/C(C)=C/Cc1cc(C(=O)O)ccc1N.
What is the InChIKey of 4-amino-3-[(2E)-3,6,7-trimethylocta-2,6-dienyl]benzoic acid?
The InChIKey is SPJGSJRVZWOJLW-AWNIVKPZSA-N. The full InChI is InChI=1S/C18H25NO2/c1-12(2)14(4)7-5-13(3)6-8-15-11-16(18(20)21)9-10-17(15)19/h6,9-11H,5,7-8,19H2,1-4H3,(H,20,21)/b13-6+.
What are the key properties of 4-amino-3-[(2E)-3,6,7-trimethylocta-2,6-dienyl]benzoic acid?
4-amino-3-[(2E)-3,6,7-trimethylocta-2,6-dienyl]benzoic acid has a molecular weight of 287.40 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(2E)-3,6,7-trimethylocta-2,6-dienyl]benzoic acid is sourced from PubChem (CID 156582194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).