[(2S)-2-benzyl-4-oxohex-5-enyl] prop-2-enoate;1,4-bis(ethenyl)benzene;2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;[2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate

C71H92O20 — CID 161442330

About [(2S)-2-benzyl-4-oxohex-5-enyl] prop-2-enoate;1,4-bis(ethenyl)benzene;2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;[2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate

[(2S)-2-benzyl-4-oxohex-5-enyl] prop-2-enoate;1,4-bis(ethenyl)benzene;2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;[2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate (PubChem CID 161442330) has the molecular formula C71H92O20 and a molecular weight of 1265.50 g/mol. Its IUPAC name is [(2S)-2-benzyl-4-oxohex-5-enyl] prop-2-enoate;1,4-bis(ethenyl)benzene;2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;[2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [(2S)-2-benzyl-4-oxohex-5-enyl] prop-2-enoate;1,4-bis(ethenyl)benzene;2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;[2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
• PubChem CID: 161442330
• Molecular Formula: C71H92O20
• Molecular Weight: 1265.50 g/mol
• Exact Mass: 1264.62
• IUPAC Name: [(2S)-2-benzyl-4-oxohex-5-enyl] prop-2-enoate;1,4-bis(ethenyl)benzene;2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;[2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C.C=C(C)C(=O)OCC(CO)(COC(=O)C(=C)C)COC(=O)C(=C)C.C=C(C)C(=O)OCCOC(=O)C(=C)C.C=CC(=O)C[C@@H](COC(=O)C=C)Cc1ccccc1.C=Cc1ccc(C=C)cc1
• InChI: InChI=1S/C18H26O6.C17H24O7.C16H18O3.C10H14O4.C10H10/c1-8-18(9-22-15(19)12(2)3,10-23-16(20)13(4)5)11-24-17(21)14(6)7;1-11(2)14(19)22-8-17(7-18,9-23-15(20)12(3)4)10-24-16(21)13(5)6;1-3-15(17)11-14(12-19-16(18)4-2)10-13-8-6-5-7-9-13;1-7(2)9(11)13-5-6-14-10(12)8(3)4;1-3-9-5-7-10(4-2)8-6-9/h2,4,6,8-11H2,1,3,5,7H3;18H,1,3,5,7-10H2,2,4,6H3;3-9,14H,1-2,10-12H2;1,3,5-6H2,2,4H3;3-8H,1-2H2/t;;14-;;/m..0../s1
• InChIKey: VZLCRXJKUKIITF-GLAWKEQLSA-N
• XLogP: 10.98
• TPSA: 274.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 35
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1265.50
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [(2S)-2-benzyl-4-oxohex-5-enyl] prop-2-enoate;1,4-bis(ethenyl)benzene;2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;[2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate?

The IUPAC name of [(2S)-2-benzyl-4-oxohex-5-enyl] prop-2-enoate;1,4-bis(ethenyl)benzene;2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;[2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate (CID 161442330) is [(2S)-2-benzyl-4-oxohex-5-enyl] prop-2-enoate;1,4-bis(ethenyl)benzene;2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;[2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate.

What is the SMILES notation for [(2S)-2-benzyl-4-oxohex-5-enyl] prop-2-enoate;1,4-bis(ethenyl)benzene;2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;[2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate?

The canonical SMILES for [(2S)-2-benzyl-4-oxohex-5-enyl] prop-2-enoate;1,4-bis(ethenyl)benzene;2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;[2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C.C=C(C)C(=O)OCC(CO)(COC(=O)C(=C)C)COC(=O)C(=C)C.C=C(C)C(=O)OCCOC(=O)C(=C)C.C=CC(=O)C[C@@H](COC(=O)C=C)Cc1ccccc1.C=Cc1ccc(C=C)cc1.

What is the InChIKey of [(2S)-2-benzyl-4-oxohex-5-enyl] prop-2-enoate;1,4-bis(ethenyl)benzene;2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;[2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate?

The InChIKey is VZLCRXJKUKIITF-GLAWKEQLSA-N. The full InChI is InChI=1S/C18H26O6.C17H24O7.C16H18O3.C10H14O4.C10H10/c1-8-18(9-22-15(19)12(2)3,10-23-16(20)13(4)5)11-24-17(21)14(6)7;1-11(2)14(19)22-8-17(7-18,9-23-15(20)12(3)4)10-24-16(21)13(5)6;1-3-15(17)11-14(12-19-16(18)4-2)10-13-8-6-5-7-9-13;1-7(2)9(11)13-5-6-14-10(12)8(3)4;1-3-9-5-7-10(4-2)8-6-9/h2,4,6,8-11H2,1,3,5,7H3;18H,1,3,5,7-10H2,2,4,6H3;3-9,14H,1-2,10-12H2;1,3,5-6H2,2,4H3;3-8H,1-2H2/t;;14-;;/m..0../s1.

What are the key properties of [(2S)-2-benzyl-4-oxohex-5-enyl] prop-2-enoate;1,4-bis(ethenyl)benzene;2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;[2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate?

[(2S)-2-benzyl-4-oxohex-5-enyl] prop-2-enoate;1,4-bis(ethenyl)benzene;2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;[2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate has a molecular weight of 1265.50 g/mol, XLogP of 10.98, 35 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-benzyl-4-oxohex-5-enyl] prop-2-enoate;1,4-bis(ethenyl)benzene;2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;[2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 161442330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).