1-(4-iodophenyl)-6,6-dimethylheptan-4-one

C15H21IO — CID 164972566

IUPAC1-(4-iodophenyl)-6,6-dimethylheptan-4-one
SMILESCC(C)(C)CC(=O)CCCc1ccc(I)cc1
InChIInChI=1S/C15H21IO/c1-15(2,3)11-14(17)6-4-5-12-7-9-13(16)10-8-12/h7-10H,4-6,11H2,1-3H3
InChIKeyDIDZODAQEGYKRJ-UHFFFAOYSA-N
MW344.24 g/mol
LogP4.62
Rot. Bonds5

About 1-(4-iodophenyl)-6,6-dimethylheptan-4-one

1-(4-iodophenyl)-6,6-dimethylheptan-4-one (PubChem CID 164972566) has the molecular formula C15H21IO and a molecular weight of 344.24 g/mol. Its IUPAC name is 1-(4-iodophenyl)-6,6-dimethylheptan-4-one.

Molecular Properties

Compound Name1-(4-iodophenyl)-6,6-dimethylheptan-4-one
PubChem CID164972566
Molecular FormulaC15H21IO
Molecular Weight344.24 g/mol
Exact Mass344.06
IUPAC Name1-(4-iodophenyl)-6,6-dimethylheptan-4-one
SMILESCC(C)(C)CC(=O)CCCc1ccc(I)cc1
InChIInChI=1S/C15H21IO/c1-15(2,3)11-14(17)6-4-5-12-7-9-13(16)10-8-12/h7-10H,4-6,11H2,1-3H3
InChIKeyDIDZODAQEGYKRJ-UHFFFAOYSA-N
XLogP4.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 54.62
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

4-(4-iodophenyl)butanoic acid
CID 4645427
4-(4-iodophenyl)butanoate
CID 41097881
6-(4-iodophenyl)-2,2-dimethylhexane-3-thione
CID 134309816
4-(4-iodophenyl)-N-methylbutanamide
CID 148600520
2,2,14,14-tetramethylpentadecane-4,12-dione
CID 158540576
3-(4-iodophenyl)propanethioic S-acid
CID 18003770
tert-butyl N-[2-[4-(4-iodophenyl)butanoylamino]ethyl]carbamate
CID 177072985
N-(2-amino-2-methylpropyl)-5-(4-iodophenyl)pentanamide
CID 119630034
5-(4-iodophenyl)-3,3-dimethylpentanoic acid
CID 62930555
7,7-dimethyl-1-phenyloctan-4-one
CID 105093400
N-[4-(3,5-dioxohexyl)phenyl]-7,7-dimethyl-5-oxooctanamide
CID 58078857
(2S)-2-amino-11-(4-iodophenyl)-8-oxoundecanoic acid
CID 159354089

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-6,6-dimethylheptan-4-one?
The IUPAC name of 1-(4-iodophenyl)-6,6-dimethylheptan-4-one (CID 164972566) is 1-(4-iodophenyl)-6,6-dimethylheptan-4-one.
What is the SMILES notation for 1-(4-iodophenyl)-6,6-dimethylheptan-4-one?
The canonical SMILES for 1-(4-iodophenyl)-6,6-dimethylheptan-4-one is CC(C)(C)CC(=O)CCCc1ccc(I)cc1.
What is the InChIKey of 1-(4-iodophenyl)-6,6-dimethylheptan-4-one?
The InChIKey is DIDZODAQEGYKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21IO/c1-15(2,3)11-14(17)6-4-5-12-7-9-13(16)10-8-12/h7-10H,4-6,11H2,1-3H3.
What are the key properties of 1-(4-iodophenyl)-6,6-dimethylheptan-4-one?
1-(4-iodophenyl)-6,6-dimethylheptan-4-one has a molecular weight of 344.24 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-6,6-dimethylheptan-4-one is sourced from PubChem (CID 164972566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).