2-[(1-hydroxy-2-methylprop-2-enoxy)methyl]-4-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]butan-1-ol

C36H60O3 — CID 166645837

About 2-[(1-hydroxy-2-methylprop-2-enoxy)methyl]-4-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]butan-1-ol

2-[(1-hydroxy-2-methylprop-2-enoxy)methyl]-4-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]butan-1-ol (PubChem CID 166645837) has the molecular formula C36H60O3 and a molecular weight of 540.87 g/mol. Its IUPAC name is 2-[(1-hydroxy-2-methylprop-2-enoxy)methyl]-4-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]butan-1-ol.

Molecular Properties

• Compound Name: 2-[(1-hydroxy-2-methylprop-2-enoxy)methyl]-4-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]butan-1-ol
• PubChem CID: 166645837
• Molecular Formula: C36H60O3
• Molecular Weight: 540.87 g/mol
• Exact Mass: 540.45
• IUPAC Name: 2-[(1-hydroxy-2-methylprop-2-enoxy)methyl]-4-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]butan-1-ol
• SMILES: C=C(C)C(O)OCC(CO)CCC1CCC(C2CCC(C3CCC4C=C(CCCCC)C=CC4C3)CC2)CC1
• InChI: InChI=1S/C36H60O3/c1-4-5-6-7-28-12-15-35-23-34(21-20-33(35)22-28)32-18-16-31(17-19-32)30-13-10-27(11-14-30)8-9-29(24-37)25-39-36(38)26(2)3/h12,15,22,27,29-38H,2,4-11,13-14,16-21,23-25H2,1,3H3
• InChIKey: AZOMIDRUYMEVFV-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.87
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-2-methylprop-2-enoxy)methyl]-4-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]butan-1-ol?

The IUPAC name of 2-[(1-hydroxy-2-methylprop-2-enoxy)methyl]-4-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]butan-1-ol (CID 166645837) is 2-[(1-hydroxy-2-methylprop-2-enoxy)methyl]-4-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]butan-1-ol.

What is the SMILES notation for 2-[(1-hydroxy-2-methylprop-2-enoxy)methyl]-4-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]butan-1-ol?

The canonical SMILES for 2-[(1-hydroxy-2-methylprop-2-enoxy)methyl]-4-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]butan-1-ol is C=C(C)C(O)OCC(CO)CCC1CCC(C2CCC(C3CCC4C=C(CCCCC)C=CC4C3)CC2)CC1.

What is the InChIKey of 2-[(1-hydroxy-2-methylprop-2-enoxy)methyl]-4-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]butan-1-ol?

The InChIKey is AZOMIDRUYMEVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60O3/c1-4-5-6-7-28-12-15-35-23-34(21-20-33(35)22-28)32-18-16-31(17-19-32)30-13-10-27(11-14-30)8-9-29(24-37)25-39-36(38)26(2)3/h12,15,22,27,29-38H,2,4-11,13-14,16-21,23-25H2,1,3H3.

What are the key properties of 2-[(1-hydroxy-2-methylprop-2-enoxy)methyl]-4-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]butan-1-ol?

2-[(1-hydroxy-2-methylprop-2-enoxy)methyl]-4-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]butan-1-ol has a molecular weight of 540.87 g/mol, XLogP of 9.01, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-hydroxy-2-methylprop-2-enoxy)methyl]-4-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]butan-1-ol is sourced from PubChem (CID 166645837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).