10-(2,6-dimethylhepta-2,4,6-trienyl)-4-ethylidene-18-methoxy-6,7,13-trimethyldocosa-1,2,10,15,17,19-hexaene

C37H56O — CID 123168999

IUPAC10-(2,6-dimethylhepta-2,4,6-trienyl)-4-ethylidene-18-methoxy-6,7,13-trimethyldocosa-1,2,10,15,17,19-hexaene
SMILESC=C=CC(=CC)CC(C)C(C)CCC(=CCC(C)CC=CC=C(C=CCC)OC)CC(C)=CC=CC(=C)C
InChIInChI=1S/C37H56O/c1-11-14-22-37(38-10)23-16-15-20-31(6)24-26-36(28-32(7)21-17-19-30(4)5)27-25-33(8)34(9)29-35(13-3)18-12-2/h13-19,21-23,26,31,33-34H,2,4,11,20,24-25,27-29H2,1,3,5-10H3
InChIKeyYHQQQDWMKFHZAR-UHFFFAOYSA-N
MW516.85 g/mol
LogP11.58
Rot. Bonds19

About 10-(2,6-dimethylhepta-2,4,6-trienyl)-4-ethylidene-18-methoxy-6,7,13-trimethyldocosa-1,2,10,15,17,19-hexaene

10-(2,6-dimethylhepta-2,4,6-trienyl)-4-ethylidene-18-methoxy-6,7,13-trimethyldocosa-1,2,10,15,17,19-hexaene (PubChem CID 123168999) has the molecular formula C37H56O and a molecular weight of 516.85 g/mol. Its IUPAC name is 10-(2,6-dimethylhepta-2,4,6-trienyl)-4-ethylidene-18-methoxy-6,7,13-trimethyldocosa-1,2,10,15,17,19-hexaene.

Molecular Properties

Compound Name10-(2,6-dimethylhepta-2,4,6-trienyl)-4-ethylidene-18-methoxy-6,7,13-trimethyldocosa-1,2,10,15,17,19-hexaene
PubChem CID123168999
Molecular FormulaC37H56O
Molecular Weight516.85 g/mol
Exact Mass516.43
IUPAC Name10-(2,6-dimethylhepta-2,4,6-trienyl)-4-ethylidene-18-methoxy-6,7,13-trimethyldocosa-1,2,10,15,17,19-hexaene
SMILESC=C=CC(=CC)CC(C)C(C)CCC(=CCC(C)CC=CC=C(C=CCC)OC)CC(C)=CC=CC(=C)C
InChIInChI=1S/C37H56O/c1-11-14-22-37(38-10)23-16-15-20-31(6)24-26-36(28-32(7)21-17-19-30(4)5)27-25-33(8)34(9)29-35(13-3)18-12-2/h13-19,21-23,26,31,33-34H,2,4,11,20,24-25,27-29H2,1,3,5-10H3
InChIKeyYHQQQDWMKFHZAR-UHFFFAOYSA-N
XLogP11.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.85
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(2,6-dimethylhepta-2,4,6-trienyl)-4-ethylidene-18-methoxy-6,7,13-trimethyldocosa-1,2,10,15,17,19-hexaene?
The IUPAC name of 10-(2,6-dimethylhepta-2,4,6-trienyl)-4-ethylidene-18-methoxy-6,7,13-trimethyldocosa-1,2,10,15,17,19-hexaene (CID 123168999) is 10-(2,6-dimethylhepta-2,4,6-trienyl)-4-ethylidene-18-methoxy-6,7,13-trimethyldocosa-1,2,10,15,17,19-hexaene.
What is the SMILES notation for 10-(2,6-dimethylhepta-2,4,6-trienyl)-4-ethylidene-18-methoxy-6,7,13-trimethyldocosa-1,2,10,15,17,19-hexaene?
The canonical SMILES for 10-(2,6-dimethylhepta-2,4,6-trienyl)-4-ethylidene-18-methoxy-6,7,13-trimethyldocosa-1,2,10,15,17,19-hexaene is C=C=CC(=CC)CC(C)C(C)CCC(=CCC(C)CC=CC=C(C=CCC)OC)CC(C)=CC=CC(=C)C.
What is the InChIKey of 10-(2,6-dimethylhepta-2,4,6-trienyl)-4-ethylidene-18-methoxy-6,7,13-trimethyldocosa-1,2,10,15,17,19-hexaene?
The InChIKey is YHQQQDWMKFHZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56O/c1-11-14-22-37(38-10)23-16-15-20-31(6)24-26-36(28-32(7)21-17-19-30(4)5)27-25-33(8)34(9)29-35(13-3)18-12-2/h13-19,21-23,26,31,33-34H,2,4,11,20,24-25,27-29H2,1,3,5-10H3.
What are the key properties of 10-(2,6-dimethylhepta-2,4,6-trienyl)-4-ethylidene-18-methoxy-6,7,13-trimethyldocosa-1,2,10,15,17,19-hexaene?
10-(2,6-dimethylhepta-2,4,6-trienyl)-4-ethylidene-18-methoxy-6,7,13-trimethyldocosa-1,2,10,15,17,19-hexaene has a molecular weight of 516.85 g/mol, XLogP of 11.58, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,6-dimethylhepta-2,4,6-trienyl)-4-ethylidene-18-methoxy-6,7,13-trimethyldocosa-1,2,10,15,17,19-hexaene is sourced from PubChem (CID 123168999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).