2,2,4-tris(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-(3-methylbutanoyl)cyclohexan-1-one

C41H66O4 — CID 57241283

IUPAC2,2,4-tris(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-(3-methylbutanoyl)cyclohexan-1-one
SMILESCC(C)=CCCC(C)=CCC1C(O)C(C(=O)CC(C)C)C(=O)C(CC=C(C)CCC=C(C)C)(CC=C(C)CCC=C(C)C)C1O
InChIInChI=1S/C41H66O4/c1-28(2)15-12-18-32(9)21-22-35-38(43)37(36(42)27-31(7)8)40(45)41(39(35)44,25-23-33(10)19-13-16-29(3)4)26-24-34(11)20-14-17-30(5)6/h15-17,21,23-24,31,35,37-39,43-44H,12-14,18-20,22,25-27H2,1-11H3
InChIKeyQRUJGLHREOZWAH-UHFFFAOYSA-N
MW622.98 g/mol
LogP10.37
Rot. Bonds18

About 2,2,4-tris(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-(3-methylbutanoyl)cyclohexan-1-one

2,2,4-tris(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-(3-methylbutanoyl)cyclohexan-1-one (PubChem CID 57241283) has the molecular formula C41H66O4 and a molecular weight of 622.98 g/mol. Its IUPAC name is 2,2,4-tris(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-(3-methylbutanoyl)cyclohexan-1-one.

Molecular Properties

Compound Name2,2,4-tris(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-(3-methylbutanoyl)cyclohexan-1-one
PubChem CID57241283
Molecular FormulaC41H66O4
Molecular Weight622.98 g/mol
Exact Mass622.50
IUPAC Name2,2,4-tris(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-(3-methylbutanoyl)cyclohexan-1-one
SMILESCC(C)=CCCC(C)=CCC1C(O)C(C(=O)CC(C)C)C(=O)C(CC=C(C)CCC=C(C)C)(CC=C(C)CCC=C(C)C)C1O
InChIInChI=1S/C41H66O4/c1-28(2)15-12-18-32(9)21-22-35-38(43)37(36(42)27-31(7)8)40(45)41(39(35)44,25-23-33(10)19-13-16-29(3)4)26-24-34(11)20-14-17-30(5)6/h15-17,21,23-24,31,35,37-39,43-44H,12-14,18-20,22,25-27H2,1-11H3
InChIKeyQRUJGLHREOZWAH-UHFFFAOYSA-N
XLogP10.37
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.98
LogP ≤ 510.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-tris(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-(3-methylbutanoyl)cyclohexan-1-one?
The IUPAC name of 2,2,4-tris(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-(3-methylbutanoyl)cyclohexan-1-one (CID 57241283) is 2,2,4-tris(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-(3-methylbutanoyl)cyclohexan-1-one.
What is the SMILES notation for 2,2,4-tris(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-(3-methylbutanoyl)cyclohexan-1-one?
The canonical SMILES for 2,2,4-tris(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-(3-methylbutanoyl)cyclohexan-1-one is CC(C)=CCCC(C)=CCC1C(O)C(C(=O)CC(C)C)C(=O)C(CC=C(C)CCC=C(C)C)(CC=C(C)CCC=C(C)C)C1O.
What is the InChIKey of 2,2,4-tris(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-(3-methylbutanoyl)cyclohexan-1-one?
The InChIKey is QRUJGLHREOZWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H66O4/c1-28(2)15-12-18-32(9)21-22-35-38(43)37(36(42)27-31(7)8)40(45)41(39(35)44,25-23-33(10)19-13-16-29(3)4)26-24-34(11)20-14-17-30(5)6/h15-17,21,23-24,31,35,37-39,43-44H,12-14,18-20,22,25-27H2,1-11H3.
What are the key properties of 2,2,4-tris(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-(3-methylbutanoyl)cyclohexan-1-one?
2,2,4-tris(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-(3-methylbutanoyl)cyclohexan-1-one has a molecular weight of 622.98 g/mol, XLogP of 10.37, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-tris(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-(3-methylbutanoyl)cyclohexan-1-one is sourced from PubChem (CID 57241283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).