2-methylpropyl 2-[(1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl)oxy]acetate

C27H42O3 — CID 155132351

About 2-methylpropyl 2-[(1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl)oxy]acetate

2-methylpropyl 2-[(1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl)oxy]acetate (PubChem CID 155132351) has the molecular formula C27H42O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is 2-methylpropyl 2-[(1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl)oxy]acetate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[(1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl)oxy]acetate
• PubChem CID: 155132351
• Molecular Formula: C27H42O3
• Molecular Weight: 414.63 g/mol
• Exact Mass: 414.31
• IUPAC Name: 2-methylpropyl 2-[(1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl)oxy]acetate
• SMILES: CCCCCCCCC1CCC2Cc3c(cccc3OCC(=O)OCC(C)C)CC12
• InChI: InChI=1S/C27H42O3/c1-4-5-6-7-8-9-11-21-14-15-23-17-25-22(16-24(21)23)12-10-13-26(25)29-19-27(28)30-18-20(2)3/h10,12-13,20-21,23-24H,4-9,11,14-19H2,1-3H3
• InChIKey: OKPNAMUESRXLOG-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.63
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[(1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl)oxy]acetate?

The IUPAC name of 2-methylpropyl 2-[(1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl)oxy]acetate (CID 155132351) is 2-methylpropyl 2-[(1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl)oxy]acetate.

What is the SMILES notation for 2-methylpropyl 2-[(1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl)oxy]acetate?

The canonical SMILES for 2-methylpropyl 2-[(1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl)oxy]acetate is CCCCCCCCC1CCC2Cc3c(cccc3OCC(=O)OCC(C)C)CC12.

What is the InChIKey of 2-methylpropyl 2-[(1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl)oxy]acetate?

The InChIKey is OKPNAMUESRXLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O3/c1-4-5-6-7-8-9-11-21-14-15-23-17-25-22(16-24(21)23)12-10-13-26(25)29-19-27(28)30-18-20(2)3/h10,12-13,20-21,23-24H,4-9,11,14-19H2,1-3H3.

What are the key properties of 2-methylpropyl 2-[(1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl)oxy]acetate?

2-methylpropyl 2-[(1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl)oxy]acetate has a molecular weight of 414.63 g/mol, XLogP of 6.76, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[(1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl)oxy]acetate is sourced from PubChem (CID 155132351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).