2-[5-(6-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate

C29H42O3 — CID 134200663

About 2-[5-(6-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate

2-[5-(6-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate (PubChem CID 134200663) has the molecular formula C29H42O3 and a molecular weight of 438.65 g/mol. Its IUPAC name is 2-[5-(6-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[5-(6-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate
• PubChem CID: 134200663
• Molecular Formula: C29H42O3
• Molecular Weight: 438.65 g/mol
• Exact Mass: 438.31
• IUPAC Name: 2-[5-(6-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCc1cc(C2CCC3CC(C4CCCCC4)CCC3C2)ccc1CO
• InChI: InChI=1S/C29H42O3/c1-20(2)29(31)32-15-14-27-18-26(12-13-28(27)19-30)25-11-10-23-16-22(8-9-24(23)17-25)21-6-4-3-5-7-21/h12-13,18,21-25,30H,1,3-11,14-17,19H2,2H3
• InChIKey: RXLAKOOMKMMVOI-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.65
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[5-(6-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate (CID 134200663) is 2-[5-(6-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[5-(6-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[5-(6-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1cc(C2CCC3CC(C4CCCCC4)CCC3C2)ccc1CO.

What is the InChIKey of 2-[5-(6-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate?

The InChIKey is RXLAKOOMKMMVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O3/c1-20(2)29(31)32-15-14-27-18-26(12-13-28(27)19-30)25-11-10-23-16-22(8-9-24(23)17-25)21-6-4-3-5-7-21/h12-13,18,21-25,30H,1,3-11,14-17,19H2,2H3.

What are the key properties of 2-[5-(6-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate?

2-[5-(6-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 438.65 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(6-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 134200663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).