[4-(carbonochloridoyloxymethyl)phenyl] 2,2-dimethylpropanoate

C13H15ClO4 — CID 59081476

IUPAC[4-(carbonochloridoyloxymethyl)phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(COC(=O)Cl)cc1
InChIInChI=1S/C13H15ClO4/c1-13(2,3)11(15)18-10-6-4-9(5-7-10)8-17-12(14)16/h4-7H,8H2,1-3H3
InChIKeyATZCDTBBDBWIAE-UHFFFAOYSA-N
MW270.71 g/mol
LogP3.51
Rot. Bonds3

About [4-(carbonochloridoyloxymethyl)phenyl] 2,2-dimethylpropanoate

[4-(carbonochloridoyloxymethyl)phenyl] 2,2-dimethylpropanoate (PubChem CID 59081476) has the molecular formula C13H15ClO4 and a molecular weight of 270.71 g/mol. Its IUPAC name is [4-(carbonochloridoyloxymethyl)phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(carbonochloridoyloxymethyl)phenyl] 2,2-dimethylpropanoate
PubChem CID59081476
Molecular FormulaC13H15ClO4
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Name[4-(carbonochloridoyloxymethyl)phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(COC(=O)Cl)cc1
InChIInChI=1S/C13H15ClO4/c1-13(2,3)11(15)18-10-6-4-9(5-7-10)8-17-12(14)16/h4-7H,8H2,1-3H3
InChIKeyATZCDTBBDBWIAE-UHFFFAOYSA-N
XLogP3.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(phosphorosooxymethyl)phenyl] 2,2-dimethylpropanoate
CID 118427003
[4-(carbonochloridoyloxymethyl)phenyl]methyl carbonochloridate
CID 19028303
2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid
CID 10264836
carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992
[4-(but-3-ynylperoxymethyl)phenyl] 2,2-dimethylpropanoate
CID 118427002
[4-(propylcarbamoyloxy)phenyl]methyl 2,2-dimethylpropanoate
CID 58962186
2-O-[[6-(2,2-dimethylpropanoyloxy)naphthalen-2-yl]methyl] 1-O-methyl oxalate
CID 175695280
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
[4-[(4-methoxyphenyl)diazenyl]phenyl]methyl carbonochloridate
CID 87506222
benzyl carbonochloridate
CID 10387
[4-(4-methylphenyl)phenyl] 2,2-dimethylpropanoate
CID 19166233
[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy-(2-methoxy-2-oxoethyl)phosphinate
CID 10246815

Frequently Asked Questions

What is the IUPAC name of [4-(carbonochloridoyloxymethyl)phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(carbonochloridoyloxymethyl)phenyl] 2,2-dimethylpropanoate (CID 59081476) is [4-(carbonochloridoyloxymethyl)phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(carbonochloridoyloxymethyl)phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(carbonochloridoyloxymethyl)phenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc(COC(=O)Cl)cc1.
What is the InChIKey of [4-(carbonochloridoyloxymethyl)phenyl] 2,2-dimethylpropanoate?
The InChIKey is ATZCDTBBDBWIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4/c1-13(2,3)11(15)18-10-6-4-9(5-7-10)8-17-12(14)16/h4-7H,8H2,1-3H3.
What are the key properties of [4-(carbonochloridoyloxymethyl)phenyl] 2,2-dimethylpropanoate?
[4-(carbonochloridoyloxymethyl)phenyl] 2,2-dimethylpropanoate has a molecular weight of 270.71 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(carbonochloridoyloxymethyl)phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 59081476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).