methane;methyl 2,2-dimethylbutanoate;molecular iodine

C9H22I2O2 — CID 158792911

IUPACmethane;methyl 2,2-dimethylbutanoate;molecular iodine
SMILESC.C.CCC(C)(C)C(=O)OC.II
InChIInChI=1S/C7H14O2.2CH4.I2/c1-5-7(2,3)6(8)9-4;;;1-2/h5H2,1-4H3;2*1H4;
InChIKeyISMRHMSBYMGUJX-UHFFFAOYSA-N
MW416.08 g/mol
LogP4.64
Rot. Bonds2

About methane;methyl 2,2-dimethylbutanoate;molecular iodine

methane;methyl 2,2-dimethylbutanoate;molecular iodine (PubChem CID 158792911) has the molecular formula C9H22I2O2 and a molecular weight of 416.08 g/mol. Its IUPAC name is methane;methyl 2,2-dimethylbutanoate;molecular iodine.

Molecular Properties

Compound Namemethane;methyl 2,2-dimethylbutanoate;molecular iodine
PubChem CID158792911
Molecular FormulaC9H22I2O2
Molecular Weight416.08 g/mol
Exact Mass415.97
IUPAC Namemethane;methyl 2,2-dimethylbutanoate;molecular iodine
SMILESC.C.CCC(C)(C)C(=O)OC.II
InChIInChI=1S/C7H14O2.2CH4.I2/c1-5-7(2,3)6(8)9-4;;;1-2/h5H2,1-4H3;2*1H4;
InChIKeyISMRHMSBYMGUJX-UHFFFAOYSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.08
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methane;methyl 2,2-dimethylbutanoate;molecular iodine?
The IUPAC name of methane;methyl 2,2-dimethylbutanoate;molecular iodine (CID 158792911) is methane;methyl 2,2-dimethylbutanoate;molecular iodine.
What is the SMILES notation for methane;methyl 2,2-dimethylbutanoate;molecular iodine?
The canonical SMILES for methane;methyl 2,2-dimethylbutanoate;molecular iodine is C.C.CCC(C)(C)C(=O)OC.II.
What is the InChIKey of methane;methyl 2,2-dimethylbutanoate;molecular iodine?
The InChIKey is ISMRHMSBYMGUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.2CH4.I2/c1-5-7(2,3)6(8)9-4;;;1-2/h5H2,1-4H3;2*1H4;.
What are the key properties of methane;methyl 2,2-dimethylbutanoate;molecular iodine?
methane;methyl 2,2-dimethylbutanoate;molecular iodine has a molecular weight of 416.08 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 2,2-dimethylbutanoate;molecular iodine is sourced from PubChem (CID 158792911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).