3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3,3-dihydroxy-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

C40H54O3 — CID 131841503

IUPAC3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3,3-dihydroxy-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
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)C(O)(O)CCC2(C)C)C(C)(C)CCC1=O
InChIInChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-26-38(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)40(42,43)28-27-39(36,9)10/h11-24,42-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
InChIKeyITSJHBXHRYIFLX-DKLMTRRASA-N
MW582.87 g/mol
LogP10.08
Rot. Bonds10

About 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3,3-dihydroxy-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-(3,3-dihydroxy-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 131841503) has the molecular formula C40H54O3 and a molecular weight of 582.87 g/mol. Its IUPAC name is 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3,3-dihydroxy-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-(3,3-dihydroxy-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 CID131841503
Molecular FormulaC40H54O3
Molecular Weight582.87 g/mol
Exact Mass582.41
IUPAC Name3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3,3-dihydroxy-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
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)C(O)(O)CCC2(C)C)C(C)(C)CCC1=O
InChIInChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-26-38(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)40(42,43)28-27-39(36,9)10/h11-24,42-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
InChIKeyITSJHBXHRYIFLX-DKLMTRRASA-N
XLogP10.08
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.87
LogP ≤ 510.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3,3-dihydroxy-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-(3,3-dihydroxy-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-(3,3-dihydroxy-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 131841503) is 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3,3-dihydroxy-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-(3,3-dihydroxy-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-(3,3-dihydroxy-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 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)C(O)(O)CCC2(C)C)C(C)(C)CCC1=O.
What is the InChIKey of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3,3-dihydroxy-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 ITSJHBXHRYIFLX-DKLMTRRASA-N. The full InChI is InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-26-38(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)40(42,43)28-27-39(36,9)10/h11-24,42-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,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-(3,3-dihydroxy-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-(3,3-dihydroxy-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 582.87 g/mol, XLogP of 10.08, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3,3-dihydroxy-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 131841503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).