[2-[4-[4-[2-ethyl-4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-(hydroxymethyl)prop-2-enoate

C40H58O4 — CID 145411566

About [2-[4-[4-[2-ethyl-4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-(hydroxymethyl)prop-2-enoate

[2-[4-[4-[2-ethyl-4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 145411566) has the molecular formula C40H58O4 and a molecular weight of 602.90 g/mol. Its IUPAC name is [2-[4-[4-[2-ethyl-4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[4-[4-[2-ethyl-4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 145411566
• Molecular Formula: C40H58O4
• Molecular Weight: 602.90 g/mol
• Exact Mass: 602.43
• IUPAC Name: [2-[4-[4-[2-ethyl-4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(CO)C(=O)OCC(CO)C1CCC(C2CCC(c3ccc(-c4ccc(CCCCC)cc4CC)cc3CC)CC2)CC1
• InChI: InChI=1S/C40H58O4/c1-5-8-9-10-29-11-21-39(30(6-2)23-29)36-20-22-38(31(7-3)24-36)35-18-16-33(17-19-35)32-12-14-34(15-13-32)37(26-42)27-44-40(43)28(4)25-41/h11,20-24,32-35,37,41-42H,4-10,12-19,25-27H2,1-3H3
• InChIKey: MDLHEOXHZFVOED-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.90
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[4-[4-[2-ethyl-4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [2-[4-[4-[2-ethyl-4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-(hydroxymethyl)prop-2-enoate (CID 145411566) is [2-[4-[4-[2-ethyl-4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for [2-[4-[4-[2-ethyl-4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for [2-[4-[4-[2-ethyl-4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCC(CO)C1CCC(C2CCC(c3ccc(-c4ccc(CCCCC)cc4CC)cc3CC)CC2)CC1.

What is the InChIKey of [2-[4-[4-[2-ethyl-4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is MDLHEOXHZFVOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58O4/c1-5-8-9-10-29-11-21-39(30(6-2)23-29)36-20-22-38(31(7-3)24-36)35-18-16-33(17-19-35)32-12-14-34(15-13-32)37(26-42)27-44-40(43)28(4)25-41/h11,20-24,32-35,37,41-42H,4-10,12-19,25-27H2,1-3H3.

What are the key properties of [2-[4-[4-[2-ethyl-4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-(hydroxymethyl)prop-2-enoate?

[2-[4-[4-[2-ethyl-4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 602.90 g/mol, XLogP of 8.99, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[4-[2-ethyl-4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 145411566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).