1-(2-iodophenyl)-4,4-dimethylpentan-1-one

C13H17IO — CID 114970054

IUPAC1-(2-iodophenyl)-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CCC(=O)c1ccccc1I
InChIInChI=1S/C13H17IO/c1-13(2,3)9-8-12(15)10-6-4-5-7-11(10)14/h4-7H,8-9H2,1-3H3
InChIKeyFZQZPLOZMQUTSB-UHFFFAOYSA-N
MW316.18 g/mol
LogP4.30
Rot. Bonds3

About 1-(2-iodophenyl)-4,4-dimethylpentan-1-one

1-(2-iodophenyl)-4,4-dimethylpentan-1-one (PubChem CID 114970054) has the molecular formula C13H17IO and a molecular weight of 316.18 g/mol. Its IUPAC name is 1-(2-iodophenyl)-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name1-(2-iodophenyl)-4,4-dimethylpentan-1-one
PubChem CID114970054
Molecular FormulaC13H17IO
Molecular Weight316.18 g/mol
Exact Mass316.03
IUPAC Name1-(2-iodophenyl)-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CCC(=O)c1ccccc1I
InChIInChI=1S/C13H17IO/c1-13(2,3)9-8-12(15)10-6-4-5-7-11(10)14/h4-7H,8-9H2,1-3H3
InChIKeyFZQZPLOZMQUTSB-UHFFFAOYSA-N
XLogP4.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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-(2-tert-butylphenyl)-4,4-dimethylpentan-1-one
CID 114970099
4-(2-iodophenyl)-4-oxobutanoic acid
CID 24727008
7-(2-iodophenyl)-7-oxoheptanoic acid
CID 24727011
methyl 3-(2-iodophenyl)-3-oxopropanoate
CID 2759370
1-(2-iodophenyl)-2-nitroethanone
CID 130707599
2-cyclopropyl-1-(2-iodophenyl)ethanone
CID 114974685
1-(2-iodophenyl)-3-methylhexan-1-one
CID 114968780
4,4-dimethyl-1-pyridin-2-ylpentan-1-one
CID 62620197
(2-iodophenyl)-phosphanylmethanone
CID 71171562
2-iodobenzamide
CID 160670857
1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-one
CID 114885174
dichloromethane;2-iodobenzoyl chloride
CID 174929981

Frequently Asked Questions

What is the IUPAC name of 1-(2-iodophenyl)-4,4-dimethylpentan-1-one?
The IUPAC name of 1-(2-iodophenyl)-4,4-dimethylpentan-1-one (CID 114970054) is 1-(2-iodophenyl)-4,4-dimethylpentan-1-one.
What is the SMILES notation for 1-(2-iodophenyl)-4,4-dimethylpentan-1-one?
The canonical SMILES for 1-(2-iodophenyl)-4,4-dimethylpentan-1-one is CC(C)(C)CCC(=O)c1ccccc1I.
What is the InChIKey of 1-(2-iodophenyl)-4,4-dimethylpentan-1-one?
The InChIKey is FZQZPLOZMQUTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IO/c1-13(2,3)9-8-12(15)10-6-4-5-7-11(10)14/h4-7H,8-9H2,1-3H3.
What are the key properties of 1-(2-iodophenyl)-4,4-dimethylpentan-1-one?
1-(2-iodophenyl)-4,4-dimethylpentan-1-one has a molecular weight of 316.18 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-iodophenyl)-4,4-dimethylpentan-1-one is sourced from PubChem (CID 114970054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).