[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[6-[4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate

C38H50O6 — CID 134244451

About [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[6-[4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate

[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[6-[4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134244451) has the molecular formula C38H50O6 and a molecular weight of 602.81 g/mol. Its IUPAC name is [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[6-[4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[6-[4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 134244451
• Molecular Formula: C38H50O6
• Molecular Weight: 602.81 g/mol
• Exact Mass: 602.36
• IUPAC Name: [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[6-[4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(CO)C(=O)OCC(COC(=O)C(=C)CO)c1ccc2c(c1)CCC(c1ccc(C3CCC(CCCCC)CC3)cc1)C2
• InChI: InChI=1S/C38H50O6/c1-4-5-6-7-28-8-10-29(11-9-28)30-12-14-31(15-13-30)32-16-17-34-21-35(19-18-33(34)20-32)36(24-43-37(41)26(2)22-39)25-44-38(42)27(3)23-40/h12-15,18-19,21,28-29,32,36,39-40H,2-11,16-17,20,22-25H2,1H3
• InChIKey: QRRSGORUHJAHIC-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.81
LogP ≤ 5	7.08
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 [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[6-[4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[6-[4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate (CID 134244451) is [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[6-[4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[6-[4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[6-[4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCC(COC(=O)C(=C)CO)c1ccc2c(c1)CCC(c1ccc(C3CCC(CCCCC)CC3)cc1)C2.

What is the InChIKey of [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[6-[4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is QRRSGORUHJAHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50O6/c1-4-5-6-7-28-8-10-29(11-9-28)30-12-14-31(15-13-30)32-16-17-34-21-35(19-18-33(34)20-32)36(24-43-37(41)26(2)22-39)25-44-38(42)27(3)23-40/h12-15,18-19,21,28-29,32,36,39-40H,2-11,16-17,20,22-25H2,1H3.

What are the key properties of [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[6-[4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate?

[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[6-[4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 602.81 g/mol, XLogP of 7.08, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[6-[4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134244451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).