3-[3-[[(2R)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]prop-1-en-2-yloxy]pentanamide

C29H45NO4 — CID 144530197

About 3-[3-[[(2R)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]prop-1-en-2-yloxy]pentanamide

3-[3-[[(2R)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]prop-1-en-2-yloxy]pentanamide (PubChem CID 144530197) has the molecular formula C29H45NO4 and a molecular weight of 471.68 g/mol. Its IUPAC name is 3-[3-[[(2R)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]prop-1-en-2-yloxy]pentanamide.

Molecular Properties

• Compound Name: 3-[3-[[(2R)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]prop-1-en-2-yloxy]pentanamide
• PubChem CID: 144530197
• Molecular Formula: C29H45NO4
• Molecular Weight: 471.68 g/mol
• Exact Mass: 471.33
• IUPAC Name: 3-[3-[[(2R)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]prop-1-en-2-yloxy]pentanamide
• SMILES: C=C(COc1cccc2c1CC1C[C@@H](O)C(CCCCCCCC)C1C2)OC(CC)CC(N)=O
• InChI: InChI=1S/C29H45NO4/c1-4-6-7-8-9-10-13-24-25-15-21-12-11-14-28(26(21)16-22(25)17-27(24)31)33-19-20(3)34-23(5-2)18-29(30)32/h11-12,14,22-25,27,31H,3-10,13,15-19H2,1-2H3,(H2,30,32)/t22?,23?,24?,25?,27-/m1/s1
• InChIKey: IGRXVWXPEZBYMX-GQVMTYFFSA-N
• XLogP: 5.71
• TPSA: 81.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.68
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2R)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]prop-1-en-2-yloxy]pentanamide?

The IUPAC name of 3-[3-[[(2R)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]prop-1-en-2-yloxy]pentanamide (CID 144530197) is 3-[3-[[(2R)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]prop-1-en-2-yloxy]pentanamide.

What is the SMILES notation for 3-[3-[[(2R)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]prop-1-en-2-yloxy]pentanamide?

The canonical SMILES for 3-[3-[[(2R)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]prop-1-en-2-yloxy]pentanamide is C=C(COc1cccc2c1CC1C[C@@H](O)C(CCCCCCCC)C1C2)OC(CC)CC(N)=O.

What is the InChIKey of 3-[3-[[(2R)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]prop-1-en-2-yloxy]pentanamide?

The InChIKey is IGRXVWXPEZBYMX-GQVMTYFFSA-N. The full InChI is InChI=1S/C29H45NO4/c1-4-6-7-8-9-10-13-24-25-15-21-12-11-14-28(26(21)16-22(25)17-27(24)31)33-19-20(3)34-23(5-2)18-29(30)32/h11-12,14,22-25,27,31H,3-10,13,15-19H2,1-2H3,(H2,30,32)/t22?,23?,24?,25?,27-/m1/s1.

What are the key properties of 3-[3-[[(2R)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]prop-1-en-2-yloxy]pentanamide?

3-[3-[[(2R)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]prop-1-en-2-yloxy]pentanamide has a molecular weight of 471.68 g/mol, XLogP of 5.71, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[(2R)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]prop-1-en-2-yloxy]pentanamide is sourced from PubChem (CID 144530197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).