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

C40H54O2 — CID 14523231

IUPAC3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethylcyclohex-3-en-1-one
SMILESCC1=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)CCC(O)C2(C)C)C(C)(C)C(=O)CC1
InChIInChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-25-35-33(5)23-27-37(41)39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-26-36-34(6)24-28-38(42)40(36,9)10/h11-22,25-26,37,41H,23-24,27-28H2,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,29-15+,30-16+,31-19+,32-20+
InChIKeyAOPBWKXNULORDB-RIRRTMASSA-N
MW566.87 g/mol
LogP10.76
Rot. Bonds10

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

3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethylcyclohex-3-en-1-one (PubChem CID 14523231) has the molecular formula C40H54O2 and a molecular weight of 566.87 g/mol. Its IUPAC name is 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethylcyclohex-3-en-1-one.

Molecular Properties

Compound Name3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethylcyclohex-3-en-1-one
PubChem CID14523231
Molecular FormulaC40H54O2
Molecular Weight566.87 g/mol
Exact Mass566.41
IUPAC Name3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethylcyclohex-3-en-1-one
SMILESCC1=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)CCC(O)C2(C)C)C(C)(C)C(=O)CC1
InChIInChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-25-35-33(5)23-27-37(41)39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-26-36-34(6)24-28-38(42)40(36,9)10/h11-22,25-26,37,41H,23-24,27-28H2,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,29-15+,30-16+,31-19+,32-20+
InChIKeyAOPBWKXNULORDB-RIRRTMASSA-N
XLogP10.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.87
LogP ≤ 510.76
H-Bond Donors ≤ 51
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-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethylcyclohex-3-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-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethylcyclohex-3-en-1-one?
The IUPAC name of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethylcyclohex-3-en-1-one (CID 14523231) is 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethylcyclohex-3-en-1-one.
What is the SMILES notation for 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethylcyclohex-3-en-1-one?
The canonical SMILES for 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethylcyclohex-3-en-1-one is CC1=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)CCC(O)C2(C)C)C(C)(C)C(=O)CC1.
What is the InChIKey of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethylcyclohex-3-en-1-one?
The InChIKey is AOPBWKXNULORDB-RIRRTMASSA-N. The full InChI is InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-25-35-33(5)23-27-37(41)39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-26-36-34(6)24-28-38(42)40(36,9)10/h11-22,25-26,37,41H,23-24,27-28H2,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,29-15+,30-16+,31-19+,32-20+.
What are the key properties of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethylcyclohex-3-en-1-one?
3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethylcyclohex-3-en-1-one has a molecular weight of 566.87 g/mol, XLogP of 10.76, 10 rotatable bonds, 1 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-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethylcyclohex-3-en-1-one is sourced from PubChem (CID 14523231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).