4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

C42H61O4P — CID 59256109

IUPAC4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESCOP(C)(=O)OC1C=C(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(O)CC2(C)C)C(C)(C)C1
InChIInChI=1S/C42H61O4P/c1-31(19-15-21-33(3)23-25-39-35(5)27-37(43)29-41(39,7)8)17-13-14-18-32(2)20-16-22-34(4)24-26-40-36(6)28-38(30-42(40,9)10)46-47(12,44)45-11/h13-26,28,37-38,40,43H,27,29-30H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,31-17+,32-18+,33-21+,34-22+
InChIKeyWBNLRFDGSZDMFV-HOEKICHESA-N
MW660.92 g/mol
LogP11.90
Rot. Bonds13

About 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol (PubChem CID 59256109) has the molecular formula C42H61O4P and a molecular weight of 660.92 g/mol. Its IUPAC name is 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
PubChem CID59256109
Molecular FormulaC42H61O4P
Molecular Weight660.92 g/mol
Exact Mass660.43
IUPAC Name4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESCOP(C)(=O)OC1C=C(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(O)CC2(C)C)C(C)(C)C1
InChIInChI=1S/C42H61O4P/c1-31(19-15-21-33(3)23-25-39-35(5)27-37(43)29-41(39,7)8)17-13-14-18-32(2)20-16-22-34(4)24-26-40-36(6)28-38(30-42(40,9)10)46-47(12,44)45-11/h13-26,28,37-38,40,43H,27,29-30H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,31-17+,32-18+,33-21+,34-22+
InChIKeyWBNLRFDGSZDMFV-HOEKICHESA-N
XLogP11.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.92
LogP ≤ 511.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
The IUPAC name of 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol (CID 59256109) is 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol.
What is the SMILES notation for 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
The canonical SMILES for 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol is COP(C)(=O)OC1C=C(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(O)CC2(C)C)C(C)(C)C1.
What is the InChIKey of 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
The InChIKey is WBNLRFDGSZDMFV-HOEKICHESA-N. The full InChI is InChI=1S/C42H61O4P/c1-31(19-15-21-33(3)23-25-39-35(5)27-37(43)29-41(39,7)8)17-13-14-18-32(2)20-16-22-34(4)24-26-40-36(6)28-38(30-42(40,9)10)46-47(12,44)45-11/h13-26,28,37-38,40,43H,27,29-30H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,31-17+,32-18+,33-21+,34-22+.
What are the key properties of 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol has a molecular weight of 660.92 g/mol, XLogP of 11.90, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol is sourced from PubChem (CID 59256109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).