1-methyl-4-propan-2-ylcyclohexane;molecular iodine;bis(2-[(2,4,6-trimethylphenoxy)methyl]oxirane)

C34H52I2O4 — CID 159671897

IUPAC1-methyl-4-propan-2-ylcyclohexane;molecular iodine;bis(2-[(2,4,6-trimethylphenoxy)methyl]oxirane)
SMILESCC1CCC(C(C)C)CC1.Cc1cc(C)c(OCC2CO2)c(C)c1.Cc1cc(C)c(OCC2CO2)c(C)c1.II
InChIInChI=1S/2C12H16O2.C10H20.I2/c2*1-8-4-9(2)12(10(3)5-8)14-7-11-6-13-11;1-8(2)10-6-4-9(3)5-7-10;1-2/h2*4-5,11H,6-7H2,1-3H3;8-10H,4-7H2,1-3H3;
InChIKeyMUCHPLPQXKDPRP-UHFFFAOYSA-N
MW778.59 g/mol
LogP10.02
Rot. Bonds7

About 1-methyl-4-propan-2-ylcyclohexane;molecular iodine;bis(2-[(2,4,6-trimethylphenoxy)methyl]oxirane)

1-methyl-4-propan-2-ylcyclohexane;molecular iodine;bis(2-[(2,4,6-trimethylphenoxy)methyl]oxirane) (PubChem CID 159671897) has the molecular formula C34H52I2O4 and a molecular weight of 778.59 g/mol. Its IUPAC name is 1-methyl-4-propan-2-ylcyclohexane;molecular iodine;bis(2-[(2,4,6-trimethylphenoxy)methyl]oxirane).

Molecular Properties

Compound Name1-methyl-4-propan-2-ylcyclohexane;molecular iodine;bis(2-[(2,4,6-trimethylphenoxy)methyl]oxirane)
PubChem CID159671897
Molecular FormulaC34H52I2O4
Molecular Weight778.59 g/mol
Exact Mass778.20
IUPAC Name1-methyl-4-propan-2-ylcyclohexane;molecular iodine;bis(2-[(2,4,6-trimethylphenoxy)methyl]oxirane)
SMILESCC1CCC(C(C)C)CC1.Cc1cc(C)c(OCC2CO2)c(C)c1.Cc1cc(C)c(OCC2CO2)c(C)c1.II
InChIInChI=1S/2C12H16O2.C10H20.I2/c2*1-8-4-9(2)12(10(3)5-8)14-7-11-6-13-11;1-8(2)10-6-4-9(3)5-7-10;1-2/h2*4-5,11H,6-7H2,1-3H3;8-10H,4-7H2,1-3H3;
InChIKeyMUCHPLPQXKDPRP-UHFFFAOYSA-N
XLogP10.02
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.59
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-propan-2-ylcyclohexane;molecular iodine;bis(2-[(2,4,6-trimethylphenoxy)methyl]oxirane)?
The IUPAC name of 1-methyl-4-propan-2-ylcyclohexane;molecular iodine;bis(2-[(2,4,6-trimethylphenoxy)methyl]oxirane) (CID 159671897) is 1-methyl-4-propan-2-ylcyclohexane;molecular iodine;bis(2-[(2,4,6-trimethylphenoxy)methyl]oxirane).
What is the SMILES notation for 1-methyl-4-propan-2-ylcyclohexane;molecular iodine;bis(2-[(2,4,6-trimethylphenoxy)methyl]oxirane)?
The canonical SMILES for 1-methyl-4-propan-2-ylcyclohexane;molecular iodine;bis(2-[(2,4,6-trimethylphenoxy)methyl]oxirane) is CC1CCC(C(C)C)CC1.Cc1cc(C)c(OCC2CO2)c(C)c1.Cc1cc(C)c(OCC2CO2)c(C)c1.II.
What is the InChIKey of 1-methyl-4-propan-2-ylcyclohexane;molecular iodine;bis(2-[(2,4,6-trimethylphenoxy)methyl]oxirane)?
The InChIKey is MUCHPLPQXKDPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H16O2.C10H20.I2/c2*1-8-4-9(2)12(10(3)5-8)14-7-11-6-13-11;1-8(2)10-6-4-9(3)5-7-10;1-2/h2*4-5,11H,6-7H2,1-3H3;8-10H,4-7H2,1-3H3;.
What are the key properties of 1-methyl-4-propan-2-ylcyclohexane;molecular iodine;bis(2-[(2,4,6-trimethylphenoxy)methyl]oxirane)?
1-methyl-4-propan-2-ylcyclohexane;molecular iodine;bis(2-[(2,4,6-trimethylphenoxy)methyl]oxirane) has a molecular weight of 778.59 g/mol, XLogP of 10.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-propan-2-ylcyclohexane;molecular iodine;bis(2-[(2,4,6-trimethylphenoxy)methyl]oxirane) is sourced from PubChem (CID 159671897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).