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

C43H68O3 — CID 139525265

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

[2-(hydroxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]propyl] 2-methylprop-2-enoate (PubChem CID 139525265) has the molecular formula C43H68O3 and a molecular weight of 633.01 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]propyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-(hydroxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]propyl] 2-methylprop-2-enoate
• PubChem CID: 139525265
• Molecular Formula: C43H68O3
• Molecular Weight: 633.01 g/mol
• Exact Mass: 632.52
• IUPAC Name: [2-(hydroxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]propyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(CO)CC1CCC2CC(CCc3ccc(C4CCC(C5CCC(CCCCC)CC5)CC4)cc3)CCC2C1
• InChI: InChI=1S/C43H68O3/c1-4-5-6-7-32-10-16-37(17-11-32)39-22-24-40(25-23-39)38-18-12-33(13-19-38)8-9-34-14-20-42-28-35(15-21-41(42)27-34)26-36(29-44)30-46-43(45)31(2)3/h12-13,18-19,32,34-37,39-42,44H,2,4-11,14-17,20-30H2,1,3H3
• InChIKey: SUZGSZOGTMZJKF-UHFFFAOYSA-N
• XLogP: 11.23
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.01
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-(hydroxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]propyl] 2-methylprop-2-enoate (CID 139525265) is [2-(hydroxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]propyl] 2-methylprop-2-enoate.

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

The canonical SMILES for [2-(hydroxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CO)CC1CCC2CC(CCc3ccc(C4CCC(C5CCC(CCCCC)CC5)CC4)cc3)CCC2C1.

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

The InChIKey is SUZGSZOGTMZJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H68O3/c1-4-5-6-7-32-10-16-37(17-11-32)39-22-24-40(25-23-39)38-18-12-33(13-19-38)8-9-34-14-20-42-28-35(15-21-41(42)27-34)26-36(29-44)30-46-43(45)31(2)3/h12-13,18-19,32,34-37,39-42,44H,2,4-11,14-17,20-30H2,1,3H3.

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

[2-(hydroxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]propyl] 2-methylprop-2-enoate has a molecular weight of 633.01 g/mol, XLogP of 11.23, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(hydroxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 139525265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).