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

C42H58O2 — CID 87442185

IUPAC3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-ethoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCCOC1CCC(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)C(=O)CCC2(C)C)=C1C
InChIInChI=1S/C42H58O2/c1-12-44-40-28-30-42(10,11)38(36(40)7)26-24-34(5)22-16-20-32(3)18-14-13-17-31(2)19-15-21-33(4)23-25-37-35(6)39(43)27-29-41(37,8)9/h13-26,40H,12,27-30H2,1-11H3/b14-13+,19-15+,20-16+,25-23+,26-24+,31-17+,32-18+,33-21+,34-22+
InChIKeyVBRPGRIUDTVNFF-HOEKICHESA-N
MW594.92 g/mol
LogP11.80
Rot. Bonds12

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

3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-ethoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 87442185) has the molecular formula C42H58O2 and a molecular weight of 594.92 g/mol. Its IUPAC name is 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-ethoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-ethoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID87442185
Molecular FormulaC42H58O2
Molecular Weight594.92 g/mol
Exact Mass594.44
IUPAC Name3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-ethoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCCOC1CCC(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)C(=O)CCC2(C)C)=C1C
InChIInChI=1S/C42H58O2/c1-12-44-40-28-30-42(10,11)38(36(40)7)26-24-34(5)22-16-20-32(3)18-14-13-17-31(2)19-15-21-33(4)23-25-37-35(6)39(43)27-29-41(37,8)9/h13-26,40H,12,27-30H2,1-11H3/b14-13+,19-15+,20-16+,25-23+,26-24+,31-17+,32-18+,33-21+,34-22+
InChIKeyVBRPGRIUDTVNFF-HOEKICHESA-N
XLogP11.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.92
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-ethoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-ethoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one (CID 87442185) is 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-ethoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-ethoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-ethoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one is CCOC1CCC(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)C(=O)CCC2(C)C)=C1C.
What is the InChIKey of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-ethoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is VBRPGRIUDTVNFF-HOEKICHESA-N. The full InChI is InChI=1S/C42H58O2/c1-12-44-40-28-30-42(10,11)38(36(40)7)26-24-34(5)22-16-20-32(3)18-14-13-17-31(2)19-15-21-33(4)23-25-37-35(6)39(43)27-29-41(37,8)9/h13-26,40H,12,27-30H2,1-11H3/b14-13+,19-15+,20-16+,25-23+,26-24+,31-17+,32-18+,33-21+,34-22+.
What are the key properties of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-ethoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?
3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-ethoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 594.92 g/mol, XLogP of 11.80, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-ethoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 87442185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).