carbonochloridic acid;phenyl 2,2-dimethylpropanoate

C12H15ClO4 — CID 174754992

IUPACcarbonochloridic acid;phenyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccccc1.O=C(O)Cl
InChIInChI=1S/C11H14O2.CHClO2/c1-11(2,3)10(12)13-9-7-5-4-6-8-9;2-1(3)4/h4-8H,1-3H3;(H,3,4)
InChIKeySGMZORQFAVQLKX-UHFFFAOYSA-N
MW258.70 g/mol
LogP3.54
Rot. Bonds1

About carbonochloridic acid;phenyl 2,2-dimethylpropanoate

carbonochloridic acid;phenyl 2,2-dimethylpropanoate (PubChem CID 174754992) has the molecular formula C12H15ClO4 and a molecular weight of 258.70 g/mol. Its IUPAC name is carbonochloridic acid;phenyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Namecarbonochloridic acid;phenyl 2,2-dimethylpropanoate
PubChem CID174754992
Molecular FormulaC12H15ClO4
Molecular Weight258.70 g/mol
Exact Mass258.07
IUPAC Namecarbonochloridic acid;phenyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccccc1.O=C(O)Cl
InChIInChI=1S/C11H14O2.CHClO2/c1-11(2,3)10(12)13-9-7-5-4-6-8-9;2-1(3)4/h4-8H,1-3H3;(H,3,4)
InChIKeySGMZORQFAVQLKX-UHFFFAOYSA-N
XLogP3.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

phenyl 2-amino-2-methylpropanoate
CID 22002021
phenyl (2R)-2-amino-2-phenylpropanoate
CID 142678159
diphenyl 2-methyl-2-methylsulfonylpropanedioate
CID 44634248
phenyl 2-chloro-3-hydroxy-2-methyl-3-phenylbutanoate
CID 10638257
acetyl chloride;phenol;phenyl 2,2,2-trichloroacetate
CID 161432438
methanamine;phenyl carbonochloridate
CID 91260916
[4-[(1R)-1-phenylbutyl]phenyl] 2,2-dimethylpropanoate
CID 73413074
[4-(4-methylphenyl)phenyl] 2,2-dimethylpropanoate
CID 19166233
[4-(carbonochloridoyloxymethyl)phenyl] 2,2-dimethylpropanoate
CID 59081476
phenyl 2,2,4-trimethyl-3-oxopentanoate
CID 11310865
iron;phenyl carbonochloridate
CID 159914445
phenyl 2,2-difluoro-2-methylsulfanylacetate
CID 101183893

Frequently Asked Questions

What is the IUPAC name of carbonochloridic acid;phenyl 2,2-dimethylpropanoate?
The IUPAC name of carbonochloridic acid;phenyl 2,2-dimethylpropanoate (CID 174754992) is carbonochloridic acid;phenyl 2,2-dimethylpropanoate.
What is the SMILES notation for carbonochloridic acid;phenyl 2,2-dimethylpropanoate?
The canonical SMILES for carbonochloridic acid;phenyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccccc1.O=C(O)Cl.
What is the InChIKey of carbonochloridic acid;phenyl 2,2-dimethylpropanoate?
The InChIKey is SGMZORQFAVQLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.CHClO2/c1-11(2,3)10(12)13-9-7-5-4-6-8-9;2-1(3)4/h4-8H,1-3H3;(H,3,4).
What are the key properties of carbonochloridic acid;phenyl 2,2-dimethylpropanoate?
carbonochloridic acid;phenyl 2,2-dimethylpropanoate has a molecular weight of 258.70 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbonochloridic acid;phenyl 2,2-dimethylpropanoate is sourced from PubChem (CID 174754992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).