tert-butyl 2-phenylethenyl carbonate;2-phenylethenyl 2,2-dimethylbutanoate

C27H34O5 — CID 67574131

IUPACtert-butyl 2-phenylethenyl carbonate;2-phenylethenyl 2,2-dimethylbutanoate
SMILESCC(C)(C)OC(=O)OC=Cc1ccccc1.CCC(C)(C)C(=O)OC=Cc1ccccc1
InChIInChI=1S/C14H18O2.C13H16O3/c1-4-14(2,3)13(15)16-11-10-12-8-6-5-7-9-12;1-13(2,3)16-12(14)15-10-9-11-7-5-4-6-8-11/h5-11H,4H2,1-3H3;4-10H,1-3H3
InChIKeyLPHLPSQLLTZUSP-UHFFFAOYSA-N
MW438.56 g/mol
LogP7.25
Rot. Bonds6

About tert-butyl 2-phenylethenyl carbonate;2-phenylethenyl 2,2-dimethylbutanoate

tert-butyl 2-phenylethenyl carbonate;2-phenylethenyl 2,2-dimethylbutanoate (PubChem CID 67574131) has the molecular formula C27H34O5 and a molecular weight of 438.56 g/mol. Its IUPAC name is tert-butyl 2-phenylethenyl carbonate;2-phenylethenyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-phenylethenyl carbonate;2-phenylethenyl 2,2-dimethylbutanoate
PubChem CID67574131
Molecular FormulaC27H34O5
Molecular Weight438.56 g/mol
Exact Mass438.24
IUPAC Nametert-butyl 2-phenylethenyl carbonate;2-phenylethenyl 2,2-dimethylbutanoate
SMILESCC(C)(C)OC(=O)OC=Cc1ccccc1.CCC(C)(C)C(=O)OC=Cc1ccccc1
InChIInChI=1S/C14H18O2.C13H16O3/c1-4-14(2,3)13(15)16-11-10-12-8-6-5-7-9-12;1-13(2,3)16-12(14)15-10-9-11-7-5-4-6-8-11/h5-11H,4H2,1-3H3;4-10H,1-3H3
InChIKeyLPHLPSQLLTZUSP-UHFFFAOYSA-N
XLogP7.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

tert-butyl [(E)-2-(3-ethylphenyl)ethenyl] carbonate
CID 153320452
2-phenylethenyl propanoate
CID 15502186
2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 74046505
2-phenylethenyl 2-oxobutanoate
CID 68843055
2-phenylpropan-2-yl 2,2-dimethylbutanoate
CID 18730969
2-phenylethenyl (2S)-2-methylbutanoate
CID 175008334
(2-methylpropan-2-yl)oxycarbonyl 2-phenylethenesulfonate
CID 57257063
3-oxo-3-(2-phenylethenoxy)propanoic acid
CID 89421619
2-methylprop-2-enoic acid;[(E)-2-phenylethenyl] 2-methylprop-2-enoate
CID 138598568
[(Z)-2-phenylethenyl] hexadecanoate
CID 177448734
2-phenylethenyl 3-phenylprop-2-enoate
CID 56982570
2-phenylethenyl 3-hydroxypropanoate
CID 174401435

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-phenylethenyl carbonate;2-phenylethenyl 2,2-dimethylbutanoate?
The IUPAC name of tert-butyl 2-phenylethenyl carbonate;2-phenylethenyl 2,2-dimethylbutanoate (CID 67574131) is tert-butyl 2-phenylethenyl carbonate;2-phenylethenyl 2,2-dimethylbutanoate.
What is the SMILES notation for tert-butyl 2-phenylethenyl carbonate;2-phenylethenyl 2,2-dimethylbutanoate?
The canonical SMILES for tert-butyl 2-phenylethenyl carbonate;2-phenylethenyl 2,2-dimethylbutanoate is CC(C)(C)OC(=O)OC=Cc1ccccc1.CCC(C)(C)C(=O)OC=Cc1ccccc1.
What is the InChIKey of tert-butyl 2-phenylethenyl carbonate;2-phenylethenyl 2,2-dimethylbutanoate?
The InChIKey is LPHLPSQLLTZUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2.C13H16O3/c1-4-14(2,3)13(15)16-11-10-12-8-6-5-7-9-12;1-13(2,3)16-12(14)15-10-9-11-7-5-4-6-8-11/h5-11H,4H2,1-3H3;4-10H,1-3H3.
What are the key properties of tert-butyl 2-phenylethenyl carbonate;2-phenylethenyl 2,2-dimethylbutanoate?
tert-butyl 2-phenylethenyl carbonate;2-phenylethenyl 2,2-dimethylbutanoate has a molecular weight of 438.56 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-phenylethenyl carbonate;2-phenylethenyl 2,2-dimethylbutanoate is sourced from PubChem (CID 67574131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).