(3-chlorophenyl) 2,2-dimethylbutanoate

C12H15ClO2 — CID 174788639

IUPAC(3-chlorophenyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C12H15ClO2/c1-4-12(2,3)11(14)15-10-7-5-6-9(13)8-10/h5-8H,4H2,1-3H3
InChIKeyXXKXIBNKWQGABC-UHFFFAOYSA-N
MW226.70 g/mol
LogP3.68
Rot. Bonds3

About (3-chlorophenyl) 2,2-dimethylbutanoate

(3-chlorophenyl) 2,2-dimethylbutanoate (PubChem CID 174788639) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is (3-chlorophenyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(3-chlorophenyl) 2,2-dimethylbutanoate
PubChem CID174788639
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name(3-chlorophenyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C12H15ClO2/c1-4-12(2,3)11(14)15-10-7-5-6-9(13)8-10/h5-8H,4H2,1-3H3
InChIKeyXXKXIBNKWQGABC-UHFFFAOYSA-N
XLogP3.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl) 3-chloro-3-methylbutanoate
CID 15188066
[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
CID 123232470
(3-chlorophenyl) propyl carbonate
CID 91713194
2-(3-chlorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate
CID 167333709
(3-chlorophenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91742559
(3-chlorophenyl) 2-hydroxyacetate
CID 130620336
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate
CID 90306744
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
(3-chlorophenyl) 2-methylpentanoate
CID 78777176
(3-chlorophenyl) 3-methylbut-2-enoate
CID 12733013
(3-chlorophenyl) 2-bromopropanoate
CID 87059196

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) 2,2-dimethylbutanoate?
The IUPAC name of (3-chlorophenyl) 2,2-dimethylbutanoate (CID 174788639) is (3-chlorophenyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (3-chlorophenyl) 2,2-dimethylbutanoate?
The canonical SMILES for (3-chlorophenyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl) 2,2-dimethylbutanoate?
The InChIKey is XXKXIBNKWQGABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-4-12(2,3)11(14)15-10-7-5-6-9(13)8-10/h5-8H,4H2,1-3H3.
What are the key properties of (3-chlorophenyl) 2,2-dimethylbutanoate?
(3-chlorophenyl) 2,2-dimethylbutanoate has a molecular weight of 226.70 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 174788639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).