1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,4-trimethylbenzene

C41H54O — CID 171119174

IUPAC1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,4-trimethylbenzene
SMILESCOC1CC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c2ccc(C)c(C)c2C)C(C)(C)C1
InChIInChI=1S/C41H54O/c1-30(18-14-20-32(3)22-25-38-26-24-34(5)36(7)37(38)8)16-12-13-17-31(2)19-15-21-33(4)23-27-40-35(6)28-39(42-11)29-41(40,9)10/h12-27,39H,28-29H2,1-11H3/b13-12+,18-14+,19-15+,25-22+,27-23+,30-16+,31-17+,32-20+,33-21+
InChIKeyRHCKURBVJKJSII-CVFYESQASA-N
MW562.88 g/mol
LogP11.79
Rot. Bonds11

About 1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,4-trimethylbenzene

1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,4-trimethylbenzene (PubChem CID 171119174) has the molecular formula C41H54O and a molecular weight of 562.88 g/mol. Its IUPAC name is 1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,4-trimethylbenzene.

Molecular Properties

Compound Name1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,4-trimethylbenzene
PubChem CID171119174
Molecular FormulaC41H54O
Molecular Weight562.88 g/mol
Exact Mass562.42
IUPAC Name1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,4-trimethylbenzene
SMILESCOC1CC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c2ccc(C)c(C)c2C)C(C)(C)C1
InChIInChI=1S/C41H54O/c1-30(18-14-20-32(3)22-25-38-26-24-34(5)36(7)37(38)8)16-12-13-17-31(2)19-15-21-33(4)23-27-40-35(6)28-39(42-11)29-41(40,9)10/h12-27,39H,28-29H2,1-11H3/b13-12+,18-14+,19-15+,25-22+,27-23+,30-16+,31-17+,32-20+,33-21+
InChIKeyRHCKURBVJKJSII-CVFYESQASA-N
XLogP11.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.88
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,4-trimethylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,4-trimethylbenzene?
The IUPAC name of 1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,4-trimethylbenzene (CID 171119174) is 1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,4-trimethylbenzene.
What is the SMILES notation for 1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,4-trimethylbenzene?
The canonical SMILES for 1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,4-trimethylbenzene is COC1CC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c2ccc(C)c(C)c2C)C(C)(C)C1.
What is the InChIKey of 1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,4-trimethylbenzene?
The InChIKey is RHCKURBVJKJSII-CVFYESQASA-N. The full InChI is InChI=1S/C41H54O/c1-30(18-14-20-32(3)22-25-38-26-24-34(5)36(7)37(38)8)16-12-13-17-31(2)19-15-21-33(4)23-27-40-35(6)28-39(42-11)29-41(40,9)10/h12-27,39H,28-29H2,1-11H3/b13-12+,18-14+,19-15+,25-22+,27-23+,30-16+,31-17+,32-20+,33-21+.
What are the key properties of 1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,4-trimethylbenzene?
1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,4-trimethylbenzene has a molecular weight of 562.88 g/mol, XLogP of 11.79, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,4-trimethylbenzene is sourced from PubChem (CID 171119174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).