tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C62H80O10 — CID 161301282

About tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 161301282) has the molecular formula C62H80O10 and a molecular weight of 985.31 g/mol. Its IUPAC name is tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
• PubChem CID: 161301282
• Molecular Formula: C62H80O10
• Molecular Weight: 985.31 g/mol
• Exact Mass: 984.58
• IUPAC Name: tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
• SMILES: Cc1cc(/C=C/C(=O)c2ccc(OCCC3CCCCC3)cc2)cc(C)c1OC(C)(C)C(=O)O.Cc1cc(/C=C/C(=O)c2ccc(OCCC3CCCCC3)cc2)cc(C)c1OC(C)(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H44O5.C29H36O5/c1-23-21-26(22-24(2)30(23)37-33(6,7)31(35)38-32(3,4)5)13-18-29(34)27-14-16-28(17-15-27)36-20-19-25-11-9-8-10-12-25;1-20-18-23(19-21(2)27(20)34-29(3,4)28(31)32)10-15-26(30)24-11-13-25(14-12-24)33-17-16-22-8-6-5-7-9-22/h13-18,21-22,25H,8-12,19-20H2,1-7H3;10-15,18-19,22H,5-9,16-17H2,1-4H3,(H,31,32)/b18-13+;15-10+
• InChIKey: VHQPTTRUURRNPM-SVSRJHAVSA-N
• XLogP: 14.84
• TPSA: 134.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.31
LogP ≤ 5	14.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?

The IUPAC name of tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 161301282) is tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

What is the SMILES notation for tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?

The canonical SMILES for tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is Cc1cc(/C=C/C(=O)c2ccc(OCCC3CCCCC3)cc2)cc(C)c1OC(C)(C)C(=O)O.Cc1cc(/C=C/C(=O)c2ccc(OCCC3CCCCC3)cc2)cc(C)c1OC(C)(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?

The InChIKey is VHQPTTRUURRNPM-SVSRJHAVSA-N. The full InChI is InChI=1S/C33H44O5.C29H36O5/c1-23-21-26(22-24(2)30(23)37-33(6,7)31(35)38-32(3,4)5)13-18-29(34)27-14-16-28(17-15-27)36-20-19-25-11-9-8-10-12-25;1-20-18-23(19-21(2)27(20)34-29(3,4)28(31)32)10-15-26(30)24-11-13-25(14-12-24)33-17-16-22-8-6-5-7-9-22/h13-18,21-22,25H,8-12,19-20H2,1-7H3;10-15,18-19,22H,5-9,16-17H2,1-4H3,(H,31,32)/b18-13+;15-10+.

What are the key properties of tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?

tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 985.31 g/mol, XLogP of 14.84, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 161301282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).