[(4Z)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 2-chloroacetate

C42H71ClO11 — CID 22185930

About [(4Z)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 2-chloroacetate

[(4Z)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 2-chloroacetate (PubChem CID 22185930) has the molecular formula C42H71ClO11 and a molecular weight of 787.47 g/mol. Its IUPAC name is [(4Z)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 2-chloroacetate.

Molecular Properties

• Compound Name: [(4Z)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 2-chloroacetate
• PubChem CID: 22185930
• Molecular Formula: C42H71ClO11
• Molecular Weight: 787.47 g/mol
• Exact Mass: 786.47
• IUPAC Name: [(4Z)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 2-chloroacetate
• SMILES: CCOC(C)OC1CCC(C)(OC(C)OCC)C(OC(=O)CCl)/C=C\C(C)C(/C(C)=C/C=C/C(C)CC2OC2C(C)C(CC)OC(C)OCC)OC(=O)C1
• InChI: InChI=1S/C42H71ClO11/c1-13-35(50-32(10)47-15-3)30(8)41-36(51-41)24-27(5)18-17-19-28(6)40-29(7)20-21-37(52-39(45)26-43)42(12,54-33(11)48-16-4)23-22-34(25-38(44)53-40)49-31(9)46-14-2/h17-21,27,29-37,40-41H,13-16,22-26H2,1-12H3/b18-17+,21-20-,28-19+
• InChIKey: AUOQIZGKPHZGGW-PLANFYQZSA-N
• XLogP: 8.46
• TPSA: 120.51 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.47
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4Z)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 2-chloroacetate?

The IUPAC name of [(4Z)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 2-chloroacetate (CID 22185930) is [(4Z)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 2-chloroacetate.

What is the SMILES notation for [(4Z)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 2-chloroacetate?

The canonical SMILES for [(4Z)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 2-chloroacetate is CCOC(C)OC1CCC(C)(OC(C)OCC)C(OC(=O)CCl)/C=C\C(C)C(/C(C)=C/C=C/C(C)CC2OC2C(C)C(CC)OC(C)OCC)OC(=O)C1.

What is the InChIKey of [(4Z)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 2-chloroacetate?

The InChIKey is AUOQIZGKPHZGGW-PLANFYQZSA-N. The full InChI is InChI=1S/C42H71ClO11/c1-13-35(50-32(10)47-15-3)30(8)41-36(51-41)24-27(5)18-17-19-28(6)40-29(7)20-21-37(52-39(45)26-43)42(12,54-33(11)48-16-4)23-22-34(25-38(44)53-40)49-31(9)46-14-2/h17-21,27,29-37,40-41H,13-16,22-26H2,1-12H3/b18-17+,21-20-,28-19+.

What are the key properties of [(4Z)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 2-chloroacetate?

[(4Z)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 2-chloroacetate has a molecular weight of 787.47 g/mol, XLogP of 8.46, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4Z)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 2-chloroacetate is sourced from PubChem (CID 22185930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).