[(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] benzoate

C47H74O11 — CID 22185965

IUPAC[(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] 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(=O)C1
InChIInChI=1S/C47H74O11/c1-13-40(54-36(10)51-15-3)34(8)45-41(55-45)29-31(5)21-20-22-32(6)44-33(7)25-26-42(56-46(49)38-23-18-17-19-24-38)47(12,58-37(11)52-16-4)28-27-39(30-43(48)57-44)53-35(9)50-14-2/h17-26,31,33-37,39-42,44-45H,13-16,27-30H2,1-12H3/b21-20+,26-25-,32-22+
InChIKeyPEAUFOWHRSFQRW-OBWPVIFISA-N
MW815.10 g/mol
LogP9.54
Rot. Bonds22

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] benzoate

[(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] benzoate (PubChem CID 22185965) has the molecular formula C47H74O11 and a molecular weight of 815.10 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] benzoate.

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] benzoate
PubChem CID22185965
Molecular FormulaC47H74O11
Molecular Weight815.10 g/mol
Exact Mass814.52
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] 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(=O)C1
InChIInChI=1S/C47H74O11/c1-13-40(54-36(10)51-15-3)34(8)45-41(55-45)29-31(5)21-20-22-32(6)44-33(7)25-26-42(56-46(49)38-23-18-17-19-24-38)47(12,58-37(11)52-16-4)28-27-39(30-43(48)57-44)53-35(9)50-14-2/h17-26,31,33-37,39-42,44-45H,13-16,27-30H2,1-12H3/b21-20+,26-25-,32-22+
InChIKeyPEAUFOWHRSFQRW-OBWPVIFISA-N
XLogP9.54
TPSA120.51 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.10
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 [(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] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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] benzoate?
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] benzoate (CID 22185965) 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] benzoate.
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] benzoate?
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] 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(=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] benzoate?
The InChIKey is PEAUFOWHRSFQRW-OBWPVIFISA-N. The full InChI is InChI=1S/C47H74O11/c1-13-40(54-36(10)51-15-3)34(8)45-41(55-45)29-31(5)21-20-22-32(6)44-33(7)25-26-42(56-46(49)38-23-18-17-19-24-38)47(12,58-37(11)52-16-4)28-27-39(30-43(48)57-44)53-35(9)50-14-2/h17-26,31,33-37,39-42,44-45H,13-16,27-30H2,1-12H3/b21-20+,26-25-,32-22+.
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] benzoate?
[(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] benzoate has a molecular weight of 815.10 g/mol, XLogP of 9.54, 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] benzoate is sourced from PubChem (CID 22185965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).