2,2-dimethylpropyl 1-phenylethyl carbonate

C14H20O3 — CID 162779027

IUPAC2,2-dimethylpropyl 1-phenylethyl carbonate
SMILESCC(OC(=O)OCC(C)(C)C)c1ccccc1
InChIInChI=1S/C14H20O3/c1-11(12-8-6-5-7-9-12)17-13(15)16-10-14(2,3)4/h5-9,11H,10H2,1-4H3
InChIKeyMXWACRIVHLDBEE-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.95
Rot. Bonds3

About 2,2-dimethylpropyl 1-phenylethyl carbonate

2,2-dimethylpropyl 1-phenylethyl carbonate (PubChem CID 162779027) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2,2-dimethylpropyl 1-phenylethyl carbonate.

Molecular Properties

Compound Name2,2-dimethylpropyl 1-phenylethyl carbonate
PubChem CID162779027
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2,2-dimethylpropyl 1-phenylethyl carbonate
SMILESCC(OC(=O)OCC(C)(C)C)c1ccccc1
InChIInChI=1S/C14H20O3/c1-11(12-8-6-5-7-9-12)17-13(15)16-10-14(2,3)4/h5-9,11H,10H2,1-4H3
InChIKeyMXWACRIVHLDBEE-UHFFFAOYSA-N
XLogP3.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-chloroethyl 1-phenylethyl carbonate
CID 119090813
2,2-dimethylpropyl (2R)-2-hydroxy-2-phenylacetate
CID 175069063
[(1S)-1-phenylethyl] 2-aminoacetate
CID 92978574
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
1-phenylethyl (2S)-2-aminopropanoate
CID 61279668
1-phenylethyl 6-amino-4,4-dimethylhexanoate
CID 65285278
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
[(1R)-1-phenylethyl] 2-aminobutanoate
CID 175076698
1-phenylethyl 3-amino-2-hydroxypropanoate
CID 66164983
ethenyl 1-phenylethyl carbonate
CID 11008749
[(2S)-1-oxo-1-(1-phenylethoxy)propan-2-yl] (2S)-2-hydroxypropanoate
CID 11962000
[(1S)-1-phenylethyl] 2-methyl-3-oxobutanoate
CID 11746142

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 1-phenylethyl carbonate?
The IUPAC name of 2,2-dimethylpropyl 1-phenylethyl carbonate (CID 162779027) is 2,2-dimethylpropyl 1-phenylethyl carbonate.
What is the SMILES notation for 2,2-dimethylpropyl 1-phenylethyl carbonate?
The canonical SMILES for 2,2-dimethylpropyl 1-phenylethyl carbonate is CC(OC(=O)OCC(C)(C)C)c1ccccc1.
What is the InChIKey of 2,2-dimethylpropyl 1-phenylethyl carbonate?
The InChIKey is MXWACRIVHLDBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-11(12-8-6-5-7-9-12)17-13(15)16-10-14(2,3)4/h5-9,11H,10H2,1-4H3.
What are the key properties of 2,2-dimethylpropyl 1-phenylethyl carbonate?
2,2-dimethylpropyl 1-phenylethyl carbonate has a molecular weight of 236.31 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 1-phenylethyl carbonate is sourced from PubChem (CID 162779027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).