3-iodo-3,5-dimethylheptan-4-one

C9H17IO — CID 123424178

IUPAC3-iodo-3,5-dimethylheptan-4-one
SMILESCCC(C)C(=O)C(C)(I)CC
InChIInChI=1S/C9H17IO/c1-5-7(3)8(11)9(4,10)6-2/h7H,5-6H2,1-4H3
InChIKeyBPJOUYNPKFQBBJ-UHFFFAOYSA-N
MW268.14 g/mol
LogP3.21
Rot. Bonds4

About 3-iodo-3,5-dimethylheptan-4-one

3-iodo-3,5-dimethylheptan-4-one (PubChem CID 123424178) has the molecular formula C9H17IO and a molecular weight of 268.14 g/mol. Its IUPAC name is 3-iodo-3,5-dimethylheptan-4-one.

Molecular Properties

Compound Name3-iodo-3,5-dimethylheptan-4-one
PubChem CID123424178
Molecular FormulaC9H17IO
Molecular Weight268.14 g/mol
Exact Mass268.03
IUPAC Name3-iodo-3,5-dimethylheptan-4-one
SMILESCCC(C)C(=O)C(C)(I)CC
InChIInChI=1S/C9H17IO/c1-5-7(3)8(11)9(4,10)6-2/h7H,5-6H2,1-4H3
InChIKeyBPJOUYNPKFQBBJ-UHFFFAOYSA-N
XLogP3.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.14
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-iodo-3,5-dimethylheptan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-diethyl-5-methylheptan-4-one
CID 13379790
3-ethoxy-3,5-dimethylheptan-4-one
CID 116746837
3,5,5,7,7-pentamethyloctan-4-one
CID 91183848
2,4-dimethyl-2-methylsulfonylhexan-3-one
CID 115787951
ethyl 2,2,4-trimethyl-3-oxohexanoate
CID 63717246
2,4-dimethyl-2-pyrrolidin-1-ylhexan-3-one
CID 79444123
4-amino-2,4-dimethylhexan-3-one
CID 116590206
3-ethyl-2,2,5-trimethylheptan-4-one
CID 12547655
(4S)-4-hydroxy-2,2-dimethylhexan-3-one
CID 170275468
3,7,7-trimethyloctan-4-one
CID 63717585
methane;(2S)-2-methylbutanoic acid
CID 159302978
iron;2-methylbutanoic acid
CID 175205801

Frequently Asked Questions

What is the IUPAC name of 3-iodo-3,5-dimethylheptan-4-one?
The IUPAC name of 3-iodo-3,5-dimethylheptan-4-one (CID 123424178) is 3-iodo-3,5-dimethylheptan-4-one.
What is the SMILES notation for 3-iodo-3,5-dimethylheptan-4-one?
The canonical SMILES for 3-iodo-3,5-dimethylheptan-4-one is CCC(C)C(=O)C(C)(I)CC.
What is the InChIKey of 3-iodo-3,5-dimethylheptan-4-one?
The InChIKey is BPJOUYNPKFQBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17IO/c1-5-7(3)8(11)9(4,10)6-2/h7H,5-6H2,1-4H3.
What are the key properties of 3-iodo-3,5-dimethylheptan-4-one?
3-iodo-3,5-dimethylheptan-4-one has a molecular weight of 268.14 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-3,5-dimethylheptan-4-one is sourced from PubChem (CID 123424178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).