2-[2-[3,3-bis(hydroxymethyl)-6,6-dimethylheptoxy]-5-[2-ethyl-4-(4-pentylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]ethyl 2-methylprop-2-enoate

C42H60O5 — CID 118370263

About 2-[2-[3,3-bis(hydroxymethyl)-6,6-dimethylheptoxy]-5-[2-ethyl-4-(4-pentylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]ethyl 2-methylprop-2-enoate

2-[2-[3,3-bis(hydroxymethyl)-6,6-dimethylheptoxy]-5-[2-ethyl-4-(4-pentylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]ethyl 2-methylprop-2-enoate (PubChem CID 118370263) has the molecular formula C42H60O5 and a molecular weight of 644.94 g/mol. Its IUPAC name is 2-[2-[3,3-bis(hydroxymethyl)-6,6-dimethylheptoxy]-5-[2-ethyl-4-(4-pentylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-[3,3-bis(hydroxymethyl)-6,6-dimethylheptoxy]-5-[2-ethyl-4-(4-pentylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
• PubChem CID: 118370263
• Molecular Formula: C42H60O5
• Molecular Weight: 644.94 g/mol
• Exact Mass: 644.44
• IUPAC Name: 2-[2-[3,3-bis(hydroxymethyl)-6,6-dimethylheptoxy]-5-[2-ethyl-4-(4-pentylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCc1cc(-c2ccc(C3=CC=C(CCCCC)CC3)cc2CC)ccc1OCCC(CO)(CO)CCC(C)(C)C
• InChI: InChI=1S/C42H60O5/c1-8-10-11-12-32-13-15-34(16-14-32)35-17-19-38(33(9-2)27-35)36-18-20-39(37(28-36)21-25-47-40(45)31(3)4)46-26-24-42(29-43,30-44)23-22-41(5,6)7/h13,15,17-20,27-28,43-44H,3,8-12,14,16,21-26,29-30H2,1-2,4-7H3
• InChIKey: ZVDWVMSFQBWUJN-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.94
LogP ≤ 5	9.83
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)-6,6-dimethylheptoxy]-5-[2-ethyl-4-(4-pentylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[2-[3,3-bis(hydroxymethyl)-6,6-dimethylheptoxy]-5-[2-ethyl-4-(4-pentylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]ethyl 2-methylprop-2-enoate (CID 118370263) is 2-[2-[3,3-bis(hydroxymethyl)-6,6-dimethylheptoxy]-5-[2-ethyl-4-(4-pentylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[2-[3,3-bis(hydroxymethyl)-6,6-dimethylheptoxy]-5-[2-ethyl-4-(4-pentylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[2-[3,3-bis(hydroxymethyl)-6,6-dimethylheptoxy]-5-[2-ethyl-4-(4-pentylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1cc(-c2ccc(C3=CC=C(CCCCC)CC3)cc2CC)ccc1OCCC(CO)(CO)CCC(C)(C)C.

What is the InChIKey of 2-[2-[3,3-bis(hydroxymethyl)-6,6-dimethylheptoxy]-5-[2-ethyl-4-(4-pentylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]ethyl 2-methylprop-2-enoate?

The InChIKey is ZVDWVMSFQBWUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60O5/c1-8-10-11-12-32-13-15-34(16-14-32)35-17-19-38(33(9-2)27-35)36-18-20-39(37(28-36)21-25-47-40(45)31(3)4)46-26-24-42(29-43,30-44)23-22-41(5,6)7/h13,15,17-20,27-28,43-44H,3,8-12,14,16,21-26,29-30H2,1-2,4-7H3.

What are the key properties of 2-[2-[3,3-bis(hydroxymethyl)-6,6-dimethylheptoxy]-5-[2-ethyl-4-(4-pentylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]ethyl 2-methylprop-2-enoate?

2-[2-[3,3-bis(hydroxymethyl)-6,6-dimethylheptoxy]-5-[2-ethyl-4-(4-pentylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 644.94 g/mol, XLogP of 9.83, 19 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)-6,6-dimethylheptoxy]-5-[2-ethyl-4-(4-pentylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 118370263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).