1,7-diiodo-3,5-dimethylheptan-4-ol

C9H18I2O — CID 18921089

IUPAC1,7-diiodo-3,5-dimethylheptan-4-ol
SMILESCC(CCI)C(O)C(C)CCI
InChIInChI=1S/C9H18I2O/c1-7(3-5-10)9(12)8(2)4-6-11/h7-9,12H,3-6H2,1-2H3
InChIKeyNGWVLDMSTQPGRM-UHFFFAOYSA-N
MW396.05 g/mol
LogP3.27
Rot. Bonds6

About 1,7-diiodo-3,5-dimethylheptan-4-ol

1,7-diiodo-3,5-dimethylheptan-4-ol (PubChem CID 18921089) has the molecular formula C9H18I2O and a molecular weight of 396.05 g/mol. Its IUPAC name is 1,7-diiodo-3,5-dimethylheptan-4-ol.

Molecular Properties

Compound Name1,7-diiodo-3,5-dimethylheptan-4-ol
PubChem CID18921089
Molecular FormulaC9H18I2O
Molecular Weight396.05 g/mol
Exact Mass395.94
IUPAC Name1,7-diiodo-3,5-dimethylheptan-4-ol
SMILESCC(CCI)C(O)C(C)CCI
InChIInChI=1S/C9H18I2O/c1-7(3-5-10)9(12)8(2)4-6-11/h7-9,12H,3-6H2,1-2H3
InChIKeyNGWVLDMSTQPGRM-UHFFFAOYSA-N
XLogP3.27
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.05
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 6993195
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CID 6993196
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CID 7057965
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CID 40152
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CID 3040239
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CID 89222
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Frequently Asked Questions

What is the IUPAC name of 1,7-diiodo-3,5-dimethylheptan-4-ol?
The IUPAC name of 1,7-diiodo-3,5-dimethylheptan-4-ol (CID 18921089) is 1,7-diiodo-3,5-dimethylheptan-4-ol.
What is the SMILES notation for 1,7-diiodo-3,5-dimethylheptan-4-ol?
The canonical SMILES for 1,7-diiodo-3,5-dimethylheptan-4-ol is CC(CCI)C(O)C(C)CCI.
What is the InChIKey of 1,7-diiodo-3,5-dimethylheptan-4-ol?
The InChIKey is NGWVLDMSTQPGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18I2O/c1-7(3-5-10)9(12)8(2)4-6-11/h7-9,12H,3-6H2,1-2H3.
What are the key properties of 1,7-diiodo-3,5-dimethylheptan-4-ol?
1,7-diiodo-3,5-dimethylheptan-4-ol has a molecular weight of 396.05 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-diiodo-3,5-dimethylheptan-4-ol is sourced from PubChem (CID 18921089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).