4-amino-3-[(2E,6E,10E,14E)-17-carboxy-3,7,11,15-tetramethylheptadeca-2,6,10,14-tetraenyl]benzoic acid

C29H41NO4 — CID 132521527

IUPAC4-amino-3-[(2E,6E,10E,14E)-17-carboxy-3,7,11,15-tetramethylheptadeca-2,6,10,14-tetraenyl]benzoic acid
SMILESC/C(=C\CC/C(C)=C/Cc1cc(C(=O)O)ccc1N)CC/C=C(\C)CC/C=C(\C)CCC(=O)O
InChIInChI=1S/C29H41NO4/c1-21(8-5-9-22(2)11-7-13-24(4)15-19-28(31)32)10-6-12-23(3)14-16-25-20-26(29(33)34)17-18-27(25)30/h9-10,13-14,17-18,20H,5-8,11-12,15-16,19,30H2,1-4H3,(H,31,32)(H,33,34)/b21-10+,22-9+,23-14+,24-13+
InChIKeyMGUXKTPWMQWLJV-GYSDPYPCSA-N
MW467.65 g/mol
LogP7.50
Rot. Bonds15

About 4-amino-3-[(2E,6E,10E,14E)-17-carboxy-3,7,11,15-tetramethylheptadeca-2,6,10,14-tetraenyl]benzoic acid

4-amino-3-[(2E,6E,10E,14E)-17-carboxy-3,7,11,15-tetramethylheptadeca-2,6,10,14-tetraenyl]benzoic acid (PubChem CID 132521527) has the molecular formula C29H41NO4 and a molecular weight of 467.65 g/mol. Its IUPAC name is 4-amino-3-[(2E,6E,10E,14E)-17-carboxy-3,7,11,15-tetramethylheptadeca-2,6,10,14-tetraenyl]benzoic acid.

Molecular Properties

Compound Name4-amino-3-[(2E,6E,10E,14E)-17-carboxy-3,7,11,15-tetramethylheptadeca-2,6,10,14-tetraenyl]benzoic acid
PubChem CID132521527
Molecular FormulaC29H41NO4
Molecular Weight467.65 g/mol
Exact Mass467.30
IUPAC Name4-amino-3-[(2E,6E,10E,14E)-17-carboxy-3,7,11,15-tetramethylheptadeca-2,6,10,14-tetraenyl]benzoic acid
SMILESC/C(=C\CC/C(C)=C/Cc1cc(C(=O)O)ccc1N)CC/C=C(\C)CC/C=C(\C)CCC(=O)O
InChIInChI=1S/C29H41NO4/c1-21(8-5-9-22(2)11-7-13-24(4)15-19-28(31)32)10-6-12-23(3)14-16-25-20-26(29(33)34)17-18-27(25)30/h9-10,13-14,17-18,20H,5-8,11-12,15-16,19,30H2,1-4H3,(H,31,32)(H,33,34)/b21-10+,22-9+,23-14+,24-13+
InChIKeyMGUXKTPWMQWLJV-GYSDPYPCSA-N
XLogP7.50
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.65
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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,6E,10E,14E)-17-carboxy-3,7,11,15-tetramethylheptadeca-2,6,10,14-tetraenyl]benzoic acid?
The IUPAC name of 4-amino-3-[(2E,6E,10E,14E)-17-carboxy-3,7,11,15-tetramethylheptadeca-2,6,10,14-tetraenyl]benzoic acid (CID 132521527) is 4-amino-3-[(2E,6E,10E,14E)-17-carboxy-3,7,11,15-tetramethylheptadeca-2,6,10,14-tetraenyl]benzoic acid.
What is the SMILES notation for 4-amino-3-[(2E,6E,10E,14E)-17-carboxy-3,7,11,15-tetramethylheptadeca-2,6,10,14-tetraenyl]benzoic acid?
The canonical SMILES for 4-amino-3-[(2E,6E,10E,14E)-17-carboxy-3,7,11,15-tetramethylheptadeca-2,6,10,14-tetraenyl]benzoic acid is C/C(=C\CC/C(C)=C/Cc1cc(C(=O)O)ccc1N)CC/C=C(\C)CC/C=C(\C)CCC(=O)O.
What is the InChIKey of 4-amino-3-[(2E,6E,10E,14E)-17-carboxy-3,7,11,15-tetramethylheptadeca-2,6,10,14-tetraenyl]benzoic acid?
The InChIKey is MGUXKTPWMQWLJV-GYSDPYPCSA-N. The full InChI is InChI=1S/C29H41NO4/c1-21(8-5-9-22(2)11-7-13-24(4)15-19-28(31)32)10-6-12-23(3)14-16-25-20-26(29(33)34)17-18-27(25)30/h9-10,13-14,17-18,20H,5-8,11-12,15-16,19,30H2,1-4H3,(H,31,32)(H,33,34)/b21-10+,22-9+,23-14+,24-13+.
What are the key properties of 4-amino-3-[(2E,6E,10E,14E)-17-carboxy-3,7,11,15-tetramethylheptadeca-2,6,10,14-tetraenyl]benzoic acid?
4-amino-3-[(2E,6E,10E,14E)-17-carboxy-3,7,11,15-tetramethylheptadeca-2,6,10,14-tetraenyl]benzoic acid has a molecular weight of 467.65 g/mol, XLogP of 7.50, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(2E,6E,10E,14E)-17-carboxy-3,7,11,15-tetramethylheptadeca-2,6,10,14-tetraenyl]benzoic acid is sourced from PubChem (CID 132521527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).