2-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2-ethyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate

C42H56O5 — CID 138719753

About 2-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2-ethyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate

2-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2-ethyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate (PubChem CID 138719753) has the molecular formula C42H56O5 and a molecular weight of 640.90 g/mol. Its IUPAC name is 2-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2-ethyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2-ethyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate
• PubChem CID: 138719753
• Molecular Formula: C42H56O5
• Molecular Weight: 640.90 g/mol
• Exact Mass: 640.41
• IUPAC Name: 2-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2-ethyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCc1cc(-c2ccc(-c3ccc(C4CCC(C)CC4)cc3)cc2CC)ccc1OCCC(CO)(CO)CCCC
• InChI: InChI=1S/C42H56O5/c1-6-8-22-42(28-43,29-44)23-25-46-40-20-18-37(27-38(40)21-24-47-41(45)30(3)4)39-19-17-36(26-32(39)7-2)35-15-13-34(14-16-35)33-11-9-31(5)10-12-33/h13-20,26-27,31,33,43-44H,3,6-12,21-25,28-29H2,1-2,4-5H3
• InChIKey: CDHRDZIMKVXLHO-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.90
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2-ethyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2-ethyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate (CID 138719753) is 2-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2-ethyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2-ethyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2-ethyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1cc(-c2ccc(-c3ccc(C4CCC(C)CC4)cc3)cc2CC)ccc1OCCC(CO)(CO)CCCC.

What is the InChIKey of 2-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2-ethyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate?

The InChIKey is CDHRDZIMKVXLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56O5/c1-6-8-22-42(28-43,29-44)23-25-46-40-20-18-37(27-38(40)21-24-47-41(45)30(3)4)39-19-17-36(26-32(39)7-2)35-15-13-34(14-16-35)33-11-9-31(5)10-12-33/h13-20,26-27,31,33,43-44H,3,6-12,21-25,28-29H2,1-2,4-5H3.

What are the key properties of 2-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2-ethyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate?

2-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2-ethyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 640.90 g/mol, XLogP of 9.47, 17 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)heptoxy]-5-[2-ethyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 138719753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).