1-(2-iodophenyl)-3-methylhexan-1-one

C13H17IO — CID 114968780

IUPAC1-(2-iodophenyl)-3-methylhexan-1-one
SMILESCCCC(C)CC(=O)c1ccccc1I
InChIInChI=1S/C13H17IO/c1-3-6-10(2)9-13(15)11-7-4-5-8-12(11)14/h4-5,7-8,10H,3,6,9H2,1-2H3
InChIKeyNJUPUIIJGVYGGG-UHFFFAOYSA-N
MW316.18 g/mol
LogP4.30
Rot. Bonds5

About 1-(2-iodophenyl)-3-methylhexan-1-one

1-(2-iodophenyl)-3-methylhexan-1-one (PubChem CID 114968780) has the molecular formula C13H17IO and a molecular weight of 316.18 g/mol. Its IUPAC name is 1-(2-iodophenyl)-3-methylhexan-1-one.

Molecular Properties

Compound Name1-(2-iodophenyl)-3-methylhexan-1-one
PubChem CID114968780
Molecular FormulaC13H17IO
Molecular Weight316.18 g/mol
Exact Mass316.03
IUPAC Name1-(2-iodophenyl)-3-methylhexan-1-one
SMILESCCCC(C)CC(=O)c1ccccc1I
InChIInChI=1S/C13H17IO/c1-3-6-10(2)9-13(15)11-7-4-5-8-12(11)14/h4-5,7-8,10H,3,6,9H2,1-2H3
InChIKeyNJUPUIIJGVYGGG-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

3-methyl-1-[2-[2-(methylamino)ethyl]phenyl]hexan-1-one
CID 116613243
2-iodo-N-[2-(3-methylbutanoyl)phenyl]benzamide
CID 66968688
1-(2,4-dibromophenyl)-3-methylhexan-1-one
CID 107944387
1-(2,4-dichlorophenyl)-3-methylhexan-1-one
CID 114968710
3-methyl-1-naphthalen-2-ylhexan-1-one
CID 55187540
3-methyl-1-(2-methylphenyl)pentan-1-one
CID 62620781
1-(5-bromo-2-chlorophenyl)-3-methylhexan-1-one
CID 114968707
3-methyl-1-thiophen-2-ylhexan-1-one
CID 62621869
3-methyl-1-quinolin-2-ylhexan-1-one
CID 63222374
2-iodo-N-(2-methylpentan-3-yl)benzamide
CID 61465043
methyl 3-(2-iodophenyl)-3-oxopropanoate
CID 2759370
1-(2-iodophenyl)-4,4-dimethylpentan-1-one
CID 114970054

Frequently Asked Questions

What is the IUPAC name of 1-(2-iodophenyl)-3-methylhexan-1-one?
The IUPAC name of 1-(2-iodophenyl)-3-methylhexan-1-one (CID 114968780) is 1-(2-iodophenyl)-3-methylhexan-1-one.
What is the SMILES notation for 1-(2-iodophenyl)-3-methylhexan-1-one?
The canonical SMILES for 1-(2-iodophenyl)-3-methylhexan-1-one is CCCC(C)CC(=O)c1ccccc1I.
What is the InChIKey of 1-(2-iodophenyl)-3-methylhexan-1-one?
The InChIKey is NJUPUIIJGVYGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IO/c1-3-6-10(2)9-13(15)11-7-4-5-8-12(11)14/h4-5,7-8,10H,3,6,9H2,1-2H3.
What are the key properties of 1-(2-iodophenyl)-3-methylhexan-1-one?
1-(2-iodophenyl)-3-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-(2-iodophenyl)-3-methylhexan-1-one is sourced from PubChem (CID 114968780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).