(2E,4E,6E,8E,10E,12E,14E)-19-methoxy-2-[(1E,3E,5E,7E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14-heptaenal

C42H62O3 — CID 171120912

IUPAC(2E,4E,6E,8E,10E,12E,14E)-19-methoxy-2-[(1E,3E,5E,7E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14-heptaenal
SMILESCOC(C)(C)CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C=O)\C=C\C=C(C)\C=C\C=C(/C)CCCC(C)(C)OC
InChIInChI=1S/C42H62O3/c1-35(21-14-22-36(2)23-15-25-38(4)28-18-32-41(6,7)44-10)20-12-13-30-40(34-43)31-17-27-37(3)24-16-26-39(5)29-19-33-42(8,9)45-11/h12-17,20-27,30-31,34H,18-19,28-29,32-33H2,1-11H3/b13-12+,21-14+,23-15+,24-16+,31-17+,35-20+,36-22+,37-27+,38-25+,39-26+,40-30+
InChIKeyPNTYNLHQUBJAGK-NWXDQPGOSA-N
MW614.96 g/mol
LogP11.81
Rot. Bonds21

About (2E,4E,6E,8E,10E,12E,14E)-19-methoxy-2-[(1E,3E,5E,7E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14-heptaenal

(2E,4E,6E,8E,10E,12E,14E)-19-methoxy-2-[(1E,3E,5E,7E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14-heptaenal (PubChem CID 171120912) has the molecular formula C42H62O3 and a molecular weight of 614.96 g/mol. Its IUPAC name is (2E,4E,6E,8E,10E,12E,14E)-19-methoxy-2-[(1E,3E,5E,7E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14-heptaenal.

Molecular Properties

Compound Name(2E,4E,6E,8E,10E,12E,14E)-19-methoxy-2-[(1E,3E,5E,7E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14-heptaenal
PubChem CID171120912
Molecular FormulaC42H62O3
Molecular Weight614.96 g/mol
Exact Mass614.47
IUPAC Name(2E,4E,6E,8E,10E,12E,14E)-19-methoxy-2-[(1E,3E,5E,7E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14-heptaenal
SMILESCOC(C)(C)CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C=O)\C=C\C=C(C)\C=C\C=C(/C)CCCC(C)(C)OC
InChIInChI=1S/C42H62O3/c1-35(21-14-22-36(2)23-15-25-38(4)28-18-32-41(6,7)44-10)20-12-13-30-40(34-43)31-17-27-37(3)24-16-26-39(5)29-19-33-42(8,9)45-11/h12-17,20-27,30-31,34H,18-19,28-29,32-33H2,1-11H3/b13-12+,21-14+,23-15+,24-16+,31-17+,35-20+,36-22+,37-27+,38-25+,39-26+,40-30+
InChIKeyPNTYNLHQUBJAGK-NWXDQPGOSA-N
XLogP11.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.96
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E,6E,8E,10E,12E,14E)-19-methoxy-2-[(1E,3E,5E,7E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14-heptaenal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E,10E,12E,14E)-19-methoxy-2-[(1E,3E,5E,7E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14-heptaenal?
The IUPAC name of (2E,4E,6E,8E,10E,12E,14E)-19-methoxy-2-[(1E,3E,5E,7E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14-heptaenal (CID 171120912) is (2E,4E,6E,8E,10E,12E,14E)-19-methoxy-2-[(1E,3E,5E,7E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14-heptaenal.
What is the SMILES notation for (2E,4E,6E,8E,10E,12E,14E)-19-methoxy-2-[(1E,3E,5E,7E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14-heptaenal?
The canonical SMILES for (2E,4E,6E,8E,10E,12E,14E)-19-methoxy-2-[(1E,3E,5E,7E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14-heptaenal is COC(C)(C)CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C=O)\C=C\C=C(C)\C=C\C=C(/C)CCCC(C)(C)OC.
What is the InChIKey of (2E,4E,6E,8E,10E,12E,14E)-19-methoxy-2-[(1E,3E,5E,7E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14-heptaenal?
The InChIKey is PNTYNLHQUBJAGK-NWXDQPGOSA-N. The full InChI is InChI=1S/C42H62O3/c1-35(21-14-22-36(2)23-15-25-38(4)28-18-32-41(6,7)44-10)20-12-13-30-40(34-43)31-17-27-37(3)24-16-26-39(5)29-19-33-42(8,9)45-11/h12-17,20-27,30-31,34H,18-19,28-29,32-33H2,1-11H3/b13-12+,21-14+,23-15+,24-16+,31-17+,35-20+,36-22+,37-27+,38-25+,39-26+,40-30+.
What are the key properties of (2E,4E,6E,8E,10E,12E,14E)-19-methoxy-2-[(1E,3E,5E,7E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14-heptaenal?
(2E,4E,6E,8E,10E,12E,14E)-19-methoxy-2-[(1E,3E,5E,7E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14-heptaenal has a molecular weight of 614.96 g/mol, XLogP of 11.81, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E,10E,12E,14E)-19-methoxy-2-[(1E,3E,5E,7E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14-heptaenal is sourced from PubChem (CID 171120912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).