2,4,4,5,5,6,6-heptamethylcyclohexane-1,3-dione;bis(3-hydroxy-2,4,4,5,5,6,6-heptamethylcyclohex-2-en-1-one);molecular iodine

C39H66I2O6 — CID 162152082

IUPAC2,4,4,5,5,6,6-heptamethylcyclohexane-1,3-dione;bis(3-hydroxy-2,4,4,5,5,6,6-heptamethylcyclohex-2-en-1-one);molecular iodine
SMILESCC1=C(O)C(C)(C)C(C)(C)C(C)(C)C1=O.CC1=C(O)C(C)(C)C(C)(C)C(C)(C)C1=O.CC1C(=O)C(C)(C)C(C)(C)C(C)(C)C1=O.II
InChIInChI=1S/3C13H22O2.I2/c3*1-8-9(14)11(2,3)13(6,7)12(4,5)10(8)15;1-2/h2*14H,1-7H3;8H,1-7H3;
InChIKeyZLIRKALEJMRNFX-UHFFFAOYSA-N
MW884.76 g/mol
LogP11.58
Rot. Bonds

About 2,4,4,5,5,6,6-heptamethylcyclohexane-1,3-dione;bis(3-hydroxy-2,4,4,5,5,6,6-heptamethylcyclohex-2-en-1-one);molecular iodine

2,4,4,5,5,6,6-heptamethylcyclohexane-1,3-dione;bis(3-hydroxy-2,4,4,5,5,6,6-heptamethylcyclohex-2-en-1-one);molecular iodine (PubChem CID 162152082) has the molecular formula C39H66I2O6 and a molecular weight of 884.76 g/mol. Its IUPAC name is 2,4,4,5,5,6,6-heptamethylcyclohexane-1,3-dione;bis(3-hydroxy-2,4,4,5,5,6,6-heptamethylcyclohex-2-en-1-one);molecular iodine.

Molecular Properties

Compound Name2,4,4,5,5,6,6-heptamethylcyclohexane-1,3-dione;bis(3-hydroxy-2,4,4,5,5,6,6-heptamethylcyclohex-2-en-1-one);molecular iodine
PubChem CID162152082
Molecular FormulaC39H66I2O6
Molecular Weight884.76 g/mol
Exact Mass884.29
IUPAC Name2,4,4,5,5,6,6-heptamethylcyclohexane-1,3-dione;bis(3-hydroxy-2,4,4,5,5,6,6-heptamethylcyclohex-2-en-1-one);molecular iodine
SMILESCC1=C(O)C(C)(C)C(C)(C)C(C)(C)C1=O.CC1=C(O)C(C)(C)C(C)(C)C(C)(C)C1=O.CC1C(=O)C(C)(C)C(C)(C)C(C)(C)C1=O.II
InChIInChI=1S/3C13H22O2.I2/c3*1-8-9(14)11(2,3)13(6,7)12(4,5)10(8)15;1-2/h2*14H,1-7H3;8H,1-7H3;
InChIKeyZLIRKALEJMRNFX-UHFFFAOYSA-N
XLogP11.58
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.76
LogP ≤ 511.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,4,5,5,6,6-heptamethylcyclohexane-1,3-dione;bis(3-hydroxy-2,4,4,5,5,6,6-heptamethylcyclohex-2-en-1-one);molecular iodine?
The IUPAC name of 2,4,4,5,5,6,6-heptamethylcyclohexane-1,3-dione;bis(3-hydroxy-2,4,4,5,5,6,6-heptamethylcyclohex-2-en-1-one);molecular iodine (CID 162152082) is 2,4,4,5,5,6,6-heptamethylcyclohexane-1,3-dione;bis(3-hydroxy-2,4,4,5,5,6,6-heptamethylcyclohex-2-en-1-one);molecular iodine.
What is the SMILES notation for 2,4,4,5,5,6,6-heptamethylcyclohexane-1,3-dione;bis(3-hydroxy-2,4,4,5,5,6,6-heptamethylcyclohex-2-en-1-one);molecular iodine?
The canonical SMILES for 2,4,4,5,5,6,6-heptamethylcyclohexane-1,3-dione;bis(3-hydroxy-2,4,4,5,5,6,6-heptamethylcyclohex-2-en-1-one);molecular iodine is CC1=C(O)C(C)(C)C(C)(C)C(C)(C)C1=O.CC1=C(O)C(C)(C)C(C)(C)C(C)(C)C1=O.CC1C(=O)C(C)(C)C(C)(C)C(C)(C)C1=O.II.
What is the InChIKey of 2,4,4,5,5,6,6-heptamethylcyclohexane-1,3-dione;bis(3-hydroxy-2,4,4,5,5,6,6-heptamethylcyclohex-2-en-1-one);molecular iodine?
The InChIKey is ZLIRKALEJMRNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C13H22O2.I2/c3*1-8-9(14)11(2,3)13(6,7)12(4,5)10(8)15;1-2/h2*14H,1-7H3;8H,1-7H3;.
What are the key properties of 2,4,4,5,5,6,6-heptamethylcyclohexane-1,3-dione;bis(3-hydroxy-2,4,4,5,5,6,6-heptamethylcyclohex-2-en-1-one);molecular iodine?
2,4,4,5,5,6,6-heptamethylcyclohexane-1,3-dione;bis(3-hydroxy-2,4,4,5,5,6,6-heptamethylcyclohex-2-en-1-one);molecular iodine has a molecular weight of 884.76 g/mol, XLogP of 11.58, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4,5,5,6,6-heptamethylcyclohexane-1,3-dione;bis(3-hydroxy-2,4,4,5,5,6,6-heptamethylcyclohex-2-en-1-one);molecular iodine is sourced from PubChem (CID 162152082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).