2-[2-[3,3-bis(hydroxymethyl)pentoxy]-5-[2-ethyl-4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl prop-2-enoate

C39H70O5 — CID 140878201

About 2-[2-[3,3-bis(hydroxymethyl)pentoxy]-5-[2-ethyl-4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl prop-2-enoate

2-[2-[3,3-bis(hydroxymethyl)pentoxy]-5-[2-ethyl-4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl prop-2-enoate (PubChem CID 140878201) has the molecular formula C39H70O5 and a molecular weight of 618.98 g/mol. Its IUPAC name is 2-[2-[3,3-bis(hydroxymethyl)pentoxy]-5-[2-ethyl-4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-[3,3-bis(hydroxymethyl)pentoxy]-5-[2-ethyl-4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl prop-2-enoate
• PubChem CID: 140878201
• Molecular Formula: C39H70O5
• Molecular Weight: 618.98 g/mol
• Exact Mass: 618.52
• IUPAC Name: 2-[2-[3,3-bis(hydroxymethyl)pentoxy]-5-[2-ethyl-4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl prop-2-enoate
• SMILES: C=CC(=O)OCCC1CC(C2CCC(CCC3CCC(CCCCC)CC3)CC2CC)CCC1OCCC(CC)(CO)CO
• InChI: InChI=1S/C39H70O5/c1-5-9-10-11-30-12-14-31(15-13-30)16-17-32-18-20-36(33(6-2)26-32)34-19-21-37(35(27-34)22-24-44-38(42)7-3)43-25-23-39(8-4,28-40)29-41/h7,30-37,40-41H,3,5-6,8-29H2,1-2,4H3
• InChIKey: IWGWFNNUBCIKDS-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.98
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[3,3-bis(hydroxymethyl)pentoxy]-5-[2-ethyl-4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl prop-2-enoate?

The IUPAC name of 2-[2-[3,3-bis(hydroxymethyl)pentoxy]-5-[2-ethyl-4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl prop-2-enoate (CID 140878201) is 2-[2-[3,3-bis(hydroxymethyl)pentoxy]-5-[2-ethyl-4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl prop-2-enoate.

What is the SMILES notation for 2-[2-[3,3-bis(hydroxymethyl)pentoxy]-5-[2-ethyl-4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl prop-2-enoate?

The canonical SMILES for 2-[2-[3,3-bis(hydroxymethyl)pentoxy]-5-[2-ethyl-4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl prop-2-enoate is C=CC(=O)OCCC1CC(C2CCC(CCC3CCC(CCCCC)CC3)CC2CC)CCC1OCCC(CC)(CO)CO.

What is the InChIKey of 2-[2-[3,3-bis(hydroxymethyl)pentoxy]-5-[2-ethyl-4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl prop-2-enoate?

The InChIKey is IWGWFNNUBCIKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H70O5/c1-5-9-10-11-30-12-14-31(15-13-30)16-17-32-18-20-36(33(6-2)26-32)34-19-21-37(35(27-34)22-24-44-38(42)7-3)43-25-23-39(8-4,28-40)29-41/h7,30-37,40-41H,3,5-6,8-29H2,1-2,4H3.

What are the key properties of 2-[2-[3,3-bis(hydroxymethyl)pentoxy]-5-[2-ethyl-4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl prop-2-enoate?

2-[2-[3,3-bis(hydroxymethyl)pentoxy]-5-[2-ethyl-4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl prop-2-enoate has a molecular weight of 618.98 g/mol, XLogP of 9.29, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3,3-bis(hydroxymethyl)pentoxy]-5-[2-ethyl-4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl prop-2-enoate is sourced from PubChem (CID 140878201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).