2-[5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid

C40H56O6 — CID 160625456

IUPAC2-[5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCOC(CC)C(=O)CC(CC(C)C)C(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C40H56O6/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-30-45-37(6-2)36(41)32-34(31-33(3)4)40(44)46-38-29-26-25-28-35(38)39(42)43/h7-8,10-11,13-14,16-17,19-20,22-23,25-26,28-29,33-34,37H,5-6,9,12,15,18,21,24,27,30-32H2,1-4H3,(H,42,43)/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-
InChIKeyRHFXLTLTMQGACL-XTJKPUCJSA-N
MW632.88 g/mol
LogP10.18
Rot. Bonds25

About 2-[5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid

2-[5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid (PubChem CID 160625456) has the molecular formula C40H56O6 and a molecular weight of 632.88 g/mol. Its IUPAC name is 2-[5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid.

Molecular Properties

Compound Name2-[5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid
PubChem CID160625456
Molecular FormulaC40H56O6
Molecular Weight632.88 g/mol
Exact Mass632.41
IUPAC Name2-[5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCOC(CC)C(=O)CC(CC(C)C)C(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C40H56O6/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-30-45-37(6-2)36(41)32-34(31-33(3)4)40(44)46-38-29-26-25-28-35(38)39(42)43/h7-8,10-11,13-14,16-17,19-20,22-23,25-26,28-29,33-34,37H,5-6,9,12,15,18,21,24,27,30-32H2,1-4H3,(H,42,43)/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-
InChIKeyRHFXLTLTMQGACL-XTJKPUCJSA-N
XLogP10.18
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.88
LogP ≤ 510.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid?
The IUPAC name of 2-[5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid (CID 160625456) is 2-[5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid.
What is the SMILES notation for 2-[5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid?
The canonical SMILES for 2-[5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCOC(CC)C(=O)CC(CC(C)C)C(=O)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-[5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid?
The InChIKey is RHFXLTLTMQGACL-XTJKPUCJSA-N. The full InChI is InChI=1S/C40H56O6/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-30-45-37(6-2)36(41)32-34(31-33(3)4)40(44)46-38-29-26-25-28-35(38)39(42)43/h7-8,10-11,13-14,16-17,19-20,22-23,25-26,28-29,33-34,37H,5-6,9,12,15,18,21,24,27,30-32H2,1-4H3,(H,42,43)/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-.
What are the key properties of 2-[5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid?
2-[5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid has a molecular weight of 632.88 g/mol, XLogP of 10.18, 25 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid is sourced from PubChem (CID 160625456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).