2-[2,3-di(propan-2-yloxy)propylsulfanyl]cyclopenta-1,3-diene;2-(4-propan-2-ylphenoxy)ethyl 4-(2-methylprop-2-enoyloxy)butanoate;2-(4-propan-2-ylphenoxy)ethyl 4-prop-2-enoyloxybutanoate;(4-propan-2-ylphenyl) 4-(2-methylprop-2-enoyloxy)butanoate;(4-propan-2-ylphenyl) 4-prop-2-enoyloxybutanoate

C84H116O20S — CID 159256798

About 2-[2,3-di(propan-2-yloxy)propylsulfanyl]cyclopenta-1,3-diene;2-(4-propan-2-ylphenoxy)ethyl 4-(2-methylprop-2-enoyloxy)butanoate;2-(4-propan-2-ylphenoxy)ethyl 4-prop-2-enoyloxybutanoate;(4-propan-2-ylphenyl) 4-(2-methylprop-2-enoyloxy)butanoate;(4-propan-2-ylphenyl) 4-prop-2-enoyloxybutanoate

2-[2,3-di(propan-2-yloxy)propylsulfanyl]cyclopenta-1,3-diene;2-(4-propan-2-ylphenoxy)ethyl 4-(2-methylprop-2-enoyloxy)butanoate;2-(4-propan-2-ylphenoxy)ethyl 4-prop-2-enoyloxybutanoate;(4-propan-2-ylphenyl) 4-(2-methylprop-2-enoyloxy)butanoate;(4-propan-2-ylphenyl) 4-prop-2-enoyloxybutanoate (PubChem CID 159256798) has the molecular formula C84H116O20S and a molecular weight of 1477.90 g/mol. Its IUPAC name is 2-[2,3-di(propan-2-yloxy)propylsulfanyl]cyclopenta-1,3-diene;2-(4-propan-2-ylphenoxy)ethyl 4-(2-methylprop-2-enoyloxy)butanoate;2-(4-propan-2-ylphenoxy)ethyl 4-prop-2-enoyloxybutanoate;(4-propan-2-ylphenyl) 4-(2-methylprop-2-enoyloxy)butanoate;(4-propan-2-ylphenyl) 4-prop-2-enoyloxybutanoate.

Molecular Properties

• Compound Name: 2-[2,3-di(propan-2-yloxy)propylsulfanyl]cyclopenta-1,3-diene;2-(4-propan-2-ylphenoxy)ethyl 4-(2-methylprop-2-enoyloxy)butanoate;2-(4-propan-2-ylphenoxy)ethyl 4-prop-2-enoyloxybutanoate;(4-propan-2-ylphenyl) 4-(2-methylprop-2-enoyloxy)butanoate;(4-propan-2-ylphenyl) 4-prop-2-enoyloxybutanoate
• PubChem CID: 159256798
• Molecular Formula: C84H116O20S
• Molecular Weight: 1477.90 g/mol
• Exact Mass: 1476.78
• IUPAC Name: 2-[2,3-di(propan-2-yloxy)propylsulfanyl]cyclopenta-1,3-diene;2-(4-propan-2-ylphenoxy)ethyl 4-(2-methylprop-2-enoyloxy)butanoate;2-(4-propan-2-ylphenoxy)ethyl 4-prop-2-enoyloxybutanoate;(4-propan-2-ylphenyl) 4-(2-methylprop-2-enoyloxy)butanoate;(4-propan-2-ylphenyl) 4-prop-2-enoyloxybutanoate
• SMILES: C=C(C)C(=O)OCCCC(=O)OCCOc1ccc(C(C)C)cc1.C=C(C)C(=O)OCCCC(=O)Oc1ccc(C(C)C)cc1.C=CC(=O)OCCCC(=O)OCCOc1ccc(C(C)C)cc1.C=CC(=O)OCCCC(=O)Oc1ccc(C(C)C)cc1.CC(C)OCC(CSC1=CCC=C1)OC(C)C
• InChI: InChI=1S/C19H26O5.C18H24O5.C17H22O4.C16H20O4.C14H24O2S/c1-14(2)16-7-9-17(10-8-16)22-12-13-23-18(20)6-5-11-24-19(21)15(3)4;1-4-17(19)22-11-5-6-18(20)23-13-12-21-16-9-7-15(8-10-16)14(2)3;1-12(2)14-7-9-15(10-8-14)21-16(18)6-5-11-20-17(19)13(3)4;1-4-15(17)19-11-5-6-16(18)20-14-9-7-13(8-10-14)12(2)3;1-11(2)15-9-13(16-12(3)4)10-17-14-7-5-6-8-14/h7-10,14H,3,5-6,11-13H2,1-2,4H3;4,7-10,14H,1,5-6,11-13H2,2-3H3;7-10,12H,3,5-6,11H2,1-2,4H3;4,7-10,12H,1,5-6,11H2,2-3H3;5,7-8,11-13H,6,9-10H2,1-4H3
• InChIKey: KVZOWHLSWBRHJP-UHFFFAOYSA-N
• XLogP: 17.49
• TPSA: 247.32 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 42
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1477.90
LogP ≤ 5	17.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-di(propan-2-yloxy)propylsulfanyl]cyclopenta-1,3-diene;2-(4-propan-2-ylphenoxy)ethyl 4-(2-methylprop-2-enoyloxy)butanoate;2-(4-propan-2-ylphenoxy)ethyl 4-prop-2-enoyloxybutanoate;(4-propan-2-ylphenyl) 4-(2-methylprop-2-enoyloxy)butanoate;(4-propan-2-ylphenyl) 4-prop-2-enoyloxybutanoate?

The IUPAC name of 2-[2,3-di(propan-2-yloxy)propylsulfanyl]cyclopenta-1,3-diene;2-(4-propan-2-ylphenoxy)ethyl 4-(2-methylprop-2-enoyloxy)butanoate;2-(4-propan-2-ylphenoxy)ethyl 4-prop-2-enoyloxybutanoate;(4-propan-2-ylphenyl) 4-(2-methylprop-2-enoyloxy)butanoate;(4-propan-2-ylphenyl) 4-prop-2-enoyloxybutanoate (CID 159256798) is 2-[2,3-di(propan-2-yloxy)propylsulfanyl]cyclopenta-1,3-diene;2-(4-propan-2-ylphenoxy)ethyl 4-(2-methylprop-2-enoyloxy)butanoate;2-(4-propan-2-ylphenoxy)ethyl 4-prop-2-enoyloxybutanoate;(4-propan-2-ylphenyl) 4-(2-methylprop-2-enoyloxy)butanoate;(4-propan-2-ylphenyl) 4-prop-2-enoyloxybutanoate.

What is the SMILES notation for 2-[2,3-di(propan-2-yloxy)propylsulfanyl]cyclopenta-1,3-diene;2-(4-propan-2-ylphenoxy)ethyl 4-(2-methylprop-2-enoyloxy)butanoate;2-(4-propan-2-ylphenoxy)ethyl 4-prop-2-enoyloxybutanoate;(4-propan-2-ylphenyl) 4-(2-methylprop-2-enoyloxy)butanoate;(4-propan-2-ylphenyl) 4-prop-2-enoyloxybutanoate?

The canonical SMILES for 2-[2,3-di(propan-2-yloxy)propylsulfanyl]cyclopenta-1,3-diene;2-(4-propan-2-ylphenoxy)ethyl 4-(2-methylprop-2-enoyloxy)butanoate;2-(4-propan-2-ylphenoxy)ethyl 4-prop-2-enoyloxybutanoate;(4-propan-2-ylphenyl) 4-(2-methylprop-2-enoyloxy)butanoate;(4-propan-2-ylphenyl) 4-prop-2-enoyloxybutanoate is C=C(C)C(=O)OCCCC(=O)OCCOc1ccc(C(C)C)cc1.C=C(C)C(=O)OCCCC(=O)Oc1ccc(C(C)C)cc1.C=CC(=O)OCCCC(=O)OCCOc1ccc(C(C)C)cc1.C=CC(=O)OCCCC(=O)Oc1ccc(C(C)C)cc1.CC(C)OCC(CSC1=CCC=C1)OC(C)C.

What is the InChIKey of 2-[2,3-di(propan-2-yloxy)propylsulfanyl]cyclopenta-1,3-diene;2-(4-propan-2-ylphenoxy)ethyl 4-(2-methylprop-2-enoyloxy)butanoate;2-(4-propan-2-ylphenoxy)ethyl 4-prop-2-enoyloxybutanoate;(4-propan-2-ylphenyl) 4-(2-methylprop-2-enoyloxy)butanoate;(4-propan-2-ylphenyl) 4-prop-2-enoyloxybutanoate?

The InChIKey is KVZOWHLSWBRHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O5.C18H24O5.C17H22O4.C16H20O4.C14H24O2S/c1-14(2)16-7-9-17(10-8-16)22-12-13-23-18(20)6-5-11-24-19(21)15(3)4;1-4-17(19)22-11-5-6-18(20)23-13-12-21-16-9-7-15(8-10-16)14(2)3;1-12(2)14-7-9-15(10-8-14)21-16(18)6-5-11-20-17(19)13(3)4;1-4-15(17)19-11-5-6-16(18)20-14-9-7-13(8-10-14)12(2)3;1-11(2)15-9-13(16-12(3)4)10-17-14-7-5-6-8-14/h7-10,14H,3,5-6,11-13H2,1-2,4H3;4,7-10,14H,1,5-6,11-13H2,2-3H3;7-10,12H,3,5-6,11H2,1-2,4H3;4,7-10,12H,1,5-6,11H2,2-3H3;5,7-8,11-13H,6,9-10H2,1-4H3.

What are the key properties of 2-[2,3-di(propan-2-yloxy)propylsulfanyl]cyclopenta-1,3-diene;2-(4-propan-2-ylphenoxy)ethyl 4-(2-methylprop-2-enoyloxy)butanoate;2-(4-propan-2-ylphenoxy)ethyl 4-prop-2-enoyloxybutanoate;(4-propan-2-ylphenyl) 4-(2-methylprop-2-enoyloxy)butanoate;(4-propan-2-ylphenyl) 4-prop-2-enoyloxybutanoate?

2-[2,3-di(propan-2-yloxy)propylsulfanyl]cyclopenta-1,3-diene;2-(4-propan-2-ylphenoxy)ethyl 4-(2-methylprop-2-enoyloxy)butanoate;2-(4-propan-2-ylphenoxy)ethyl 4-prop-2-enoyloxybutanoate;(4-propan-2-ylphenyl) 4-(2-methylprop-2-enoyloxy)butanoate;(4-propan-2-ylphenyl) 4-prop-2-enoyloxybutanoate has a molecular weight of 1477.90 g/mol, XLogP of 17.49, 42 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-di(propan-2-yloxy)propylsulfanyl]cyclopenta-1,3-diene;2-(4-propan-2-ylphenoxy)ethyl 4-(2-methylprop-2-enoyloxy)butanoate;2-(4-propan-2-ylphenoxy)ethyl 4-prop-2-enoyloxybutanoate;(4-propan-2-ylphenyl) 4-(2-methylprop-2-enoyloxy)butanoate;(4-propan-2-ylphenyl) 4-prop-2-enoyloxybutanoate is sourced from PubChem (CID 159256798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).