2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[3-methyl-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenoxy]ethyl 3-hydroxy-2,2-dimethylpropanoate

C37H50O8 — CID 135172609

About 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[3-methyl-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenoxy]ethyl 3-hydroxy-2,2-dimethylpropanoate

2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[3-methyl-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenoxy]ethyl 3-hydroxy-2,2-dimethylpropanoate (PubChem CID 135172609) has the molecular formula C37H50O8 and a molecular weight of 622.80 g/mol. Its IUPAC name is 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[3-methyl-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenoxy]ethyl 3-hydroxy-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[3-methyl-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenoxy]ethyl 3-hydroxy-2,2-dimethylpropanoate
• PubChem CID: 135172609
• Molecular Formula: C37H50O8
• Molecular Weight: 622.80 g/mol
• Exact Mass: 622.35
• IUPAC Name: 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[3-methyl-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenoxy]ethyl 3-hydroxy-2,2-dimethylpropanoate
• SMILES: C=C(CO)C(=O)OCCOc1cc(OCCOC(=O)C(C)(C)CO)cc(-c2ccc(C3CCC(CC/C=C/C)CC3)c(C)c2)c1
• InChI: InChI=1S/C37H50O8/c1-6-7-8-9-28-10-12-29(13-11-28)34-15-14-30(20-26(34)2)31-21-32(42-16-18-44-35(40)27(3)24-38)23-33(22-31)43-17-19-45-36(41)37(4,5)25-39/h6-7,14-15,20-23,28-29,38-39H,3,8-13,16-19,24-25H2,1-2,4-5H3/b7-6+
• InChIKey: HUYKKASYWLZUFC-VOTSOKGWSA-N
• XLogP: 6.70
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.80
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[3-methyl-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenoxy]ethyl 3-hydroxy-2,2-dimethylpropanoate?

The IUPAC name of 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[3-methyl-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenoxy]ethyl 3-hydroxy-2,2-dimethylpropanoate (CID 135172609) is 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[3-methyl-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenoxy]ethyl 3-hydroxy-2,2-dimethylpropanoate.

What is the SMILES notation for 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[3-methyl-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenoxy]ethyl 3-hydroxy-2,2-dimethylpropanoate?

The canonical SMILES for 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[3-methyl-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenoxy]ethyl 3-hydroxy-2,2-dimethylpropanoate is C=C(CO)C(=O)OCCOc1cc(OCCOC(=O)C(C)(C)CO)cc(-c2ccc(C3CCC(CC/C=C/C)CC3)c(C)c2)c1.

What is the InChIKey of 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[3-methyl-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenoxy]ethyl 3-hydroxy-2,2-dimethylpropanoate?

The InChIKey is HUYKKASYWLZUFC-VOTSOKGWSA-N. The full InChI is InChI=1S/C37H50O8/c1-6-7-8-9-28-10-12-29(13-11-28)34-15-14-30(20-26(34)2)31-21-32(42-16-18-44-35(40)27(3)24-38)23-33(22-31)43-17-19-45-36(41)37(4,5)25-39/h6-7,14-15,20-23,28-29,38-39H,3,8-13,16-19,24-25H2,1-2,4-5H3/b7-6+.

What are the key properties of 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[3-methyl-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenoxy]ethyl 3-hydroxy-2,2-dimethylpropanoate?

2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[3-methyl-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenoxy]ethyl 3-hydroxy-2,2-dimethylpropanoate has a molecular weight of 622.80 g/mol, XLogP of 6.70, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[3-methyl-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenoxy]ethyl 3-hydroxy-2,2-dimethylpropanoate is sourced from PubChem (CID 135172609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).