1-(3-iodophenyl)-5-methylhexan-1-one

C13H17IO — CID 115795463

IUPAC1-(3-iodophenyl)-5-methylhexan-1-one
SMILESCC(C)CCCC(=O)c1cccc(I)c1
InChIInChI=1S/C13H17IO/c1-10(2)5-3-8-13(15)11-6-4-7-12(14)9-11/h4,6-7,9-10H,3,5,8H2,1-2H3
InChIKeyKFHFQVFFNKZTIK-UHFFFAOYSA-N
MW316.18 g/mol
LogP4.30
Rot. Bonds5

About 1-(3-iodophenyl)-5-methylhexan-1-one

1-(3-iodophenyl)-5-methylhexan-1-one (PubChem CID 115795463) has the molecular formula C13H17IO and a molecular weight of 316.18 g/mol. Its IUPAC name is 1-(3-iodophenyl)-5-methylhexan-1-one.

Molecular Properties

Compound Name1-(3-iodophenyl)-5-methylhexan-1-one
PubChem CID115795463
Molecular FormulaC13H17IO
Molecular Weight316.18 g/mol
Exact Mass316.03
IUPAC Name1-(3-iodophenyl)-5-methylhexan-1-one
SMILESCC(C)CCCC(=O)c1cccc(I)c1
InChIInChI=1S/C13H17IO/c1-10(2)5-3-8-13(15)11-6-4-7-12(14)9-11/h4,6-7,9-10H,3,5,8H2,1-2H3
InChIKeyKFHFQVFFNKZTIK-UHFFFAOYSA-N
XLogP4.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-iodophenyl)-3-methylbutan-1-one
CID 114962386
6-methyl-1-phenylheptan-1-one
CID 64505975
ethyl 5-(3-iodophenyl)-5-oxopentanoate
CID 24727494
3-iodo-N,N-bis(3-methylbutyl)benzamide
CID 60653047
18-methyl-1-phenylnonadecan-1-one
CID 141198244
4,4,4-trifluoro-1-(3-iodophenyl)butan-1-one
CID 114976562
5-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one
CID 83158869
1-(3-iodophenyl)-2-phenylethanone
CID 24723883
3-cyclopropyl-1-(3-iodophenyl)propan-1-one
CID 114978242
1-(4-chloro-3-fluorophenyl)-5-methylhexan-1-one
CID 107996603
1-(3-bromo-4-fluorophenyl)-5-methylhexan-1-one
CID 83161748
ethane;1-(3-iodophenyl)-2-methylpropan-1-one
CID 91347191

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodophenyl)-5-methylhexan-1-one?
The IUPAC name of 1-(3-iodophenyl)-5-methylhexan-1-one (CID 115795463) is 1-(3-iodophenyl)-5-methylhexan-1-one.
What is the SMILES notation for 1-(3-iodophenyl)-5-methylhexan-1-one?
The canonical SMILES for 1-(3-iodophenyl)-5-methylhexan-1-one is CC(C)CCCC(=O)c1cccc(I)c1.
What is the InChIKey of 1-(3-iodophenyl)-5-methylhexan-1-one?
The InChIKey is KFHFQVFFNKZTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IO/c1-10(2)5-3-8-13(15)11-6-4-7-12(14)9-11/h4,6-7,9-10H,3,5,8H2,1-2H3.
What are the key properties of 1-(3-iodophenyl)-5-methylhexan-1-one?
1-(3-iodophenyl)-5-methylhexan-1-one has a molecular weight of 316.18 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodophenyl)-5-methylhexan-1-one is sourced from PubChem (CID 115795463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).