phenyl 4-iodo-3,3-dimethylbutanoate

C12H15IO2 — CID 69076089

IUPACphenyl 4-iodo-3,3-dimethylbutanoate
SMILESCC(C)(CI)CC(=O)Oc1ccccc1
InChIInChI=1S/C12H15IO2/c1-12(2,9-13)8-11(14)15-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyONFFDGQFEGFZAP-UHFFFAOYSA-N
MW318.15 g/mol
LogP3.44
Rot. Bonds4

About phenyl 4-iodo-3,3-dimethylbutanoate

phenyl 4-iodo-3,3-dimethylbutanoate (PubChem CID 69076089) has the molecular formula C12H15IO2 and a molecular weight of 318.15 g/mol. Its IUPAC name is phenyl 4-iodo-3,3-dimethylbutanoate.

Molecular Properties

Compound Namephenyl 4-iodo-3,3-dimethylbutanoate
PubChem CID69076089
Molecular FormulaC12H15IO2
Molecular Weight318.15 g/mol
Exact Mass318.01
IUPAC Namephenyl 4-iodo-3,3-dimethylbutanoate
SMILESCC(C)(CI)CC(=O)Oc1ccccc1
InChIInChI=1S/C12H15IO2/c1-12(2,9-13)8-11(14)15-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyONFFDGQFEGFZAP-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.15
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3,3-dimethyl-4-oxobutanoate
CID 162705347
phenyl 4,4-dimethylpentanoate
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phenyl propanoate
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CID 161494205
CID 161494205
phenyl 3-aminopropanoate;hydrochloride
CID 67243612
phenyl butanoate
CID 20354
phenyl 6,6-dimethylheptanoate
CID 67351142
phenyl 2-selanylacetate
CID 174249881
3-oxo-3-phenoxypropanoic acid
CID 3015801
phenyl butanoate;zirconium
CID 175596905
alumane;phenyl butanoate
CID 174579212
1-O-ethyl 6-O-phenyl (Z)-2,4,4-trimethylhex-2-enedioate
CID 162705358

Frequently Asked Questions

What is the IUPAC name of phenyl 4-iodo-3,3-dimethylbutanoate?
The IUPAC name of phenyl 4-iodo-3,3-dimethylbutanoate (CID 69076089) is phenyl 4-iodo-3,3-dimethylbutanoate.
What is the SMILES notation for phenyl 4-iodo-3,3-dimethylbutanoate?
The canonical SMILES for phenyl 4-iodo-3,3-dimethylbutanoate is CC(C)(CI)CC(=O)Oc1ccccc1.
What is the InChIKey of phenyl 4-iodo-3,3-dimethylbutanoate?
The InChIKey is ONFFDGQFEGFZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IO2/c1-12(2,9-13)8-11(14)15-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3.
What are the key properties of phenyl 4-iodo-3,3-dimethylbutanoate?
phenyl 4-iodo-3,3-dimethylbutanoate has a molecular weight of 318.15 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-iodo-3,3-dimethylbutanoate is sourced from PubChem (CID 69076089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).