[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate

C40H62O6 — CID 134244441

About [2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate

[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134244441) has the molecular formula C40H62O6 and a molecular weight of 638.93 g/mol. Its IUPAC name is [2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 134244441
• Molecular Formula: C40H62O6
• Molecular Weight: 638.93 g/mol
• Exact Mass: 638.45
• IUPAC Name: [2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(CO)C(=O)OCC(CCC1CCC(C2CCC(C3CCC4C=C(CCCCC)C=CC4C3)CC2)CC1)COC(=O)C(=C)CO
• InChI: InChI=1S/C40H62O6/c1-4-5-6-7-31-12-15-38-23-37(21-20-36(38)22-31)35-18-16-34(17-19-35)33-13-10-30(11-14-33)8-9-32(26-45-39(43)28(2)24-41)27-46-40(44)29(3)25-42/h12,15,22,30,32-38,41-42H,2-11,13-14,16-21,23-27H2,1H3
• InChIKey: VDNMMNPEANKMJT-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.93
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate (CID 134244441) is [2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for [2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for [2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCC(CCC1CCC(C2CCC(C3CCC4C=C(CCCCC)C=CC4C3)CC2)CC1)COC(=O)C(=C)CO.

What is the InChIKey of [2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is VDNMMNPEANKMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62O6/c1-4-5-6-7-31-12-15-38-23-37(21-20-36(38)22-31)35-18-16-34(17-19-35)33-13-10-30(11-14-33)8-9-32(26-45-39(43)28(2)24-41)27-46-40(44)29(3)25-42/h12,15,22,30,32-38,41-42H,2-11,13-14,16-21,23-27H2,1H3.

What are the key properties of [2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate?

[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 638.93 g/mol, XLogP of 8.29, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134244441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).