3-[2-methylhex-2-en-3-yl-[(3E,5E)-3,6,7-trimethylocta-1,3,5,7-tetraen-2-yl]amino]benzoic acid

C25H33NO2 — CID 143553005

IUPAC3-[2-methylhex-2-en-3-yl-[(3E,5E)-3,6,7-trimethylocta-1,3,5,7-tetraen-2-yl]amino]benzoic acid
SMILESC=C(C)/C(C)=C/C=C(\C)C(=C)N(C(CCC)=C(C)C)c1cccc(C(=O)O)c1
InChIInChI=1S/C25H33NO2/c1-9-11-24(18(4)5)26(23-13-10-12-22(16-23)25(27)28)21(8)20(7)15-14-19(6)17(2)3/h10,12-16H,2,8-9,11H2,1,3-7H3,(H,27,28)/b19-14+,20-15+
InChIKeyNQURULGQNMLIRV-PXXPDPNMSA-N
MW379.54 g/mol
LogP7.27
Rot. Bonds9

About 3-[2-methylhex-2-en-3-yl-[(3E,5E)-3,6,7-trimethylocta-1,3,5,7-tetraen-2-yl]amino]benzoic acid

3-[2-methylhex-2-en-3-yl-[(3E,5E)-3,6,7-trimethylocta-1,3,5,7-tetraen-2-yl]amino]benzoic acid (PubChem CID 143553005) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is 3-[2-methylhex-2-en-3-yl-[(3E,5E)-3,6,7-trimethylocta-1,3,5,7-tetraen-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[2-methylhex-2-en-3-yl-[(3E,5E)-3,6,7-trimethylocta-1,3,5,7-tetraen-2-yl]amino]benzoic acid
PubChem CID143553005
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC Name3-[2-methylhex-2-en-3-yl-[(3E,5E)-3,6,7-trimethylocta-1,3,5,7-tetraen-2-yl]amino]benzoic acid
SMILESC=C(C)/C(C)=C/C=C(\C)C(=C)N(C(CCC)=C(C)C)c1cccc(C(=O)O)c1
InChIInChI=1S/C25H33NO2/c1-9-11-24(18(4)5)26(23-13-10-12-22(16-23)25(27)28)21(8)20(7)15-14-19(6)17(2)3/h10,12-16H,2,8-9,11H2,1,3-7H3,(H,27,28)/b19-14+,20-15+
InChIKeyNQURULGQNMLIRV-PXXPDPNMSA-N
XLogP7.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 57.27
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 3-[2-methylhex-2-en-3-yl-[(3E,5E)-3,6,7-trimethylocta-1,3,5,7-tetraen-2-yl]amino]benzoic acid?
The IUPAC name of 3-[2-methylhex-2-en-3-yl-[(3E,5E)-3,6,7-trimethylocta-1,3,5,7-tetraen-2-yl]amino]benzoic acid (CID 143553005) is 3-[2-methylhex-2-en-3-yl-[(3E,5E)-3,6,7-trimethylocta-1,3,5,7-tetraen-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[2-methylhex-2-en-3-yl-[(3E,5E)-3,6,7-trimethylocta-1,3,5,7-tetraen-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[2-methylhex-2-en-3-yl-[(3E,5E)-3,6,7-trimethylocta-1,3,5,7-tetraen-2-yl]amino]benzoic acid is C=C(C)/C(C)=C/C=C(\C)C(=C)N(C(CCC)=C(C)C)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-methylhex-2-en-3-yl-[(3E,5E)-3,6,7-trimethylocta-1,3,5,7-tetraen-2-yl]amino]benzoic acid?
The InChIKey is NQURULGQNMLIRV-PXXPDPNMSA-N. The full InChI is InChI=1S/C25H33NO2/c1-9-11-24(18(4)5)26(23-13-10-12-22(16-23)25(27)28)21(8)20(7)15-14-19(6)17(2)3/h10,12-16H,2,8-9,11H2,1,3-7H3,(H,27,28)/b19-14+,20-15+.
What are the key properties of 3-[2-methylhex-2-en-3-yl-[(3E,5E)-3,6,7-trimethylocta-1,3,5,7-tetraen-2-yl]amino]benzoic acid?
3-[2-methylhex-2-en-3-yl-[(3E,5E)-3,6,7-trimethylocta-1,3,5,7-tetraen-2-yl]amino]benzoic acid has a molecular weight of 379.54 g/mol, XLogP of 7.27, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylhex-2-en-3-yl-[(3E,5E)-3,6,7-trimethylocta-1,3,5,7-tetraen-2-yl]amino]benzoic acid is sourced from PubChem (CID 143553005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).