3-[12,17-bis(2-hydroperoxyprop-2-enyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid

C33H36N4O6 — CID 90839149

About 3-[12,17-bis(2-hydroperoxyprop-2-enyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid

3-[12,17-bis(2-hydroperoxyprop-2-enyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid (PubChem CID 90839149) has the molecular formula C33H36N4O6 and a molecular weight of 584.67 g/mol. Its IUPAC name is 3-[12,17-bis(2-hydroperoxyprop-2-enyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[12,17-bis(2-hydroperoxyprop-2-enyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
• PubChem CID: 90839149
• Molecular Formula: C33H36N4O6
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.26
• IUPAC Name: 3-[12,17-bis(2-hydroperoxyprop-2-enyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
• SMILES: C=C(Cc1c2[nH]c(c1C)C=c1[nH]c(c(C)c1CCC(=O)O)=Cc1cc(C)c([nH]1)C=c1[nH]c(c(C)c1CC(=C)OO)=C2)OO
• InChI: InChI=1S/C33H36N4O6/c1-16-9-22-12-27-19(4)23(7-8-33(38)39)30(35-27)14-28-21(6)25(11-18(3)43-41)32(37-28)15-29-20(5)24(10-17(2)42-40)31(36-29)13-26(16)34-22/h9,12-15,34-37,40-41H,2-3,7-8,10-11H2,1,4-6H3,(H,38,39)
• InChIKey: WOIPQRZBVUOOIM-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 159.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[12,17-bis(2-hydroperoxyprop-2-enyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[12,17-bis(2-hydroperoxyprop-2-enyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid (CID 90839149) is 3-[12,17-bis(2-hydroperoxyprop-2-enyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid.

What is the SMILES notation for 3-[12,17-bis(2-hydroperoxyprop-2-enyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid?

The canonical SMILES for 3-[12,17-bis(2-hydroperoxyprop-2-enyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid is C=C(Cc1c2[nH]c(c1C)C=c1[nH]c(c(C)c1CCC(=O)O)=Cc1cc(C)c([nH]1)C=c1[nH]c(c(C)c1CC(=C)OO)=C2)OO.

What is the InChIKey of 3-[12,17-bis(2-hydroperoxyprop-2-enyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid?

The InChIKey is WOIPQRZBVUOOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O6/c1-16-9-22-12-27-19(4)23(7-8-33(38)39)30(35-27)14-28-21(6)25(11-18(3)43-41)32(37-28)15-29-20(5)24(10-17(2)42-40)31(36-29)13-26(16)34-22/h9,12-15,34-37,40-41H,2-3,7-8,10-11H2,1,4-6H3,(H,38,39).

What are the key properties of 3-[12,17-bis(2-hydroperoxyprop-2-enyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid?

3-[12,17-bis(2-hydroperoxyprop-2-enyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid has a molecular weight of 584.67 g/mol, XLogP of 2.97, 9 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[12,17-bis(2-hydroperoxyprop-2-enyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 90839149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).