[(4E)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-6-(1-ethoxyethoxy)-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] benzoate

C51H82O13 — CID 86602616

IUPAC[(4E)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-6-(1-ethoxyethoxy)-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] benzoate
SMILESCCOC(C)OC1CCC(C)(OC(C)OCC)C(OC(=O)c2ccccc2)/C=C/C(C)C(/C(C)=C/C=C/C(C)(CC2OC2C(C)C(CC)OC(C)OCC)OC(C)OCC)OC(=O)C1
InChIInChI=1S/C51H82O13/c1-15-43(59-38(10)55-17-3)36(8)48-44(60-48)33-50(13,63-39(11)56-18-4)30-23-24-34(6)47-35(7)27-28-45(61-49(53)41-25-21-20-22-26-41)51(14,64-40(12)57-19-5)31-29-42(32-46(52)62-47)58-37(9)54-16-2/h20-28,30,35-40,42-45,47-48H,15-19,29,31-33H2,1-14H3/b28-27+,30-23+,34-24+
InChIKeyPOWZTPVYJWAIGQ-RQHSNIAGSA-N
MW903.20 g/mol
LogP10.06
Rot. Bonds26

About [(4E)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-6-(1-ethoxyethoxy)-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] benzoate

[(4E)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-6-(1-ethoxyethoxy)-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] benzoate (PubChem CID 86602616) has the molecular formula C51H82O13 and a molecular weight of 903.20 g/mol. Its IUPAC name is [(4E)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-6-(1-ethoxyethoxy)-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] benzoate.

Molecular Properties

Compound Name[(4E)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-6-(1-ethoxyethoxy)-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] benzoate
PubChem CID86602616
Molecular FormulaC51H82O13
Molecular Weight903.20 g/mol
Exact Mass902.58
IUPAC Name[(4E)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-6-(1-ethoxyethoxy)-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] benzoate
SMILESCCOC(C)OC1CCC(C)(OC(C)OCC)C(OC(=O)c2ccccc2)/C=C/C(C)C(/C(C)=C/C=C/C(C)(CC2OC2C(C)C(CC)OC(C)OCC)OC(C)OCC)OC(=O)C1
InChIInChI=1S/C51H82O13/c1-15-43(59-38(10)55-17-3)36(8)48-44(60-48)33-50(13,63-39(11)56-18-4)30-23-24-34(6)47-35(7)27-28-45(61-49(53)41-25-21-20-22-26-41)51(14,64-40(12)57-19-5)31-29-42(32-46(52)62-47)58-37(9)54-16-2/h20-28,30,35-40,42-45,47-48H,15-19,29,31-33H2,1-14H3/b28-27+,30-23+,34-24+
InChIKeyPOWZTPVYJWAIGQ-RQHSNIAGSA-N
XLogP10.06
TPSA138.97 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.20
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze [(4E)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-6-(1-ethoxyethoxy)-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] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4E)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-6-(1-ethoxyethoxy)-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] benzoate?
The IUPAC name of [(4E)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-6-(1-ethoxyethoxy)-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] benzoate (CID 86602616) is [(4E)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-6-(1-ethoxyethoxy)-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] benzoate.
What is the SMILES notation for [(4E)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-6-(1-ethoxyethoxy)-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] benzoate?
The canonical SMILES for [(4E)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-6-(1-ethoxyethoxy)-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] benzoate is CCOC(C)OC1CCC(C)(OC(C)OCC)C(OC(=O)c2ccccc2)/C=C/C(C)C(/C(C)=C/C=C/C(C)(CC2OC2C(C)C(CC)OC(C)OCC)OC(C)OCC)OC(=O)C1.
What is the InChIKey of [(4E)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-6-(1-ethoxyethoxy)-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] benzoate?
The InChIKey is POWZTPVYJWAIGQ-RQHSNIAGSA-N. The full InChI is InChI=1S/C51H82O13/c1-15-43(59-38(10)55-17-3)36(8)48-44(60-48)33-50(13,63-39(11)56-18-4)30-23-24-34(6)47-35(7)27-28-45(61-49(53)41-25-21-20-22-26-41)51(14,64-40(12)57-19-5)31-29-42(32-46(52)62-47)58-37(9)54-16-2/h20-28,30,35-40,42-45,47-48H,15-19,29,31-33H2,1-14H3/b28-27+,30-23+,34-24+.
What are the key properties of [(4E)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-6-(1-ethoxyethoxy)-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] benzoate?
[(4E)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-6-(1-ethoxyethoxy)-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] benzoate has a molecular weight of 903.20 g/mol, XLogP of 10.06, 26 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-6-(1-ethoxyethoxy)-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] benzoate is sourced from PubChem (CID 86602616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).