(Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoic acid

C24H36O4 — CID 70621112

About (Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoic acid

(Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoic acid (PubChem CID 70621112) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is (Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoic acid
• PubChem CID: 70621112
• Molecular Formula: C24H36O4
• Molecular Weight: 388.55 g/mol
• Exact Mass: 388.26
• IUPAC Name: (Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoic acid
• SMILES: CCCCCC(O)CCC1c2ccccc2C(O)C1C/C=C\CCCC(=O)O
• InChI: InChI=1S/C24H36O4/c1-2-3-6-11-18(25)16-17-20-19-12-9-10-14-21(19)24(28)22(20)13-7-4-5-8-15-23(26)27/h4,7,9-10,12,14,18,20,22,24-25,28H,2-3,5-6,8,11,13,15-17H2,1H3,(H,26,27)/b7-4-
• InChIKey: LNSDMUHEHQTMIQ-DAXSKMNVSA-N
• XLogP: 5.36
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.55
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoic acid?

The IUPAC name of (Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoic acid (CID 70621112) is (Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoic acid.

What is the SMILES notation for (Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoic acid?

The canonical SMILES for (Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoic acid is CCCCCC(O)CCC1c2ccccc2C(O)C1C/C=C\CCCC(=O)O.

What is the InChIKey of (Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoic acid?

The InChIKey is LNSDMUHEHQTMIQ-DAXSKMNVSA-N. The full InChI is InChI=1S/C24H36O4/c1-2-3-6-11-18(25)16-17-20-19-12-9-10-14-21(19)24(28)22(20)13-7-4-5-8-15-23(26)27/h4,7,9-10,12,14,18,20,22,24-25,28H,2-3,5-6,8,11,13,15-17H2,1H3,(H,26,27)/b7-4-.

What are the key properties of (Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoic acid?

(Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoic acid has a molecular weight of 388.55 g/mol, XLogP of 5.36, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoic acid is sourced from PubChem (CID 70621112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).