benzyl (2,6-dimethyl-4-propan-2-ylphenyl) carbonate

C19H22O3 — CID 134295416

IUPACbenzyl (2,6-dimethyl-4-propan-2-ylphenyl) carbonate
SMILESCc1cc(C(C)C)cc(C)c1OC(=O)OCc1ccccc1
InChIInChI=1S/C19H22O3/c1-13(2)17-10-14(3)18(15(4)11-17)22-19(20)21-12-16-8-6-5-7-9-16/h5-11,13H,12H2,1-4H3
InChIKeyGWWSQOWYMIWJHR-UHFFFAOYSA-N
MW298.38 g/mol
LogP5.14
Rot. Bonds4

About benzyl (2,6-dimethyl-4-propan-2-ylphenyl) carbonate

benzyl (2,6-dimethyl-4-propan-2-ylphenyl) carbonate (PubChem CID 134295416) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is benzyl (2,6-dimethyl-4-propan-2-ylphenyl) carbonate.

Molecular Properties

Compound Namebenzyl (2,6-dimethyl-4-propan-2-ylphenyl) carbonate
PubChem CID134295416
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Namebenzyl (2,6-dimethyl-4-propan-2-ylphenyl) carbonate
SMILESCc1cc(C(C)C)cc(C)c1OC(=O)OCc1ccccc1
InChIInChI=1S/C19H22O3/c1-13(2)17-10-14(3)18(15(4)11-17)22-19(20)21-12-16-8-6-5-7-9-16/h5-11,13H,12H2,1-4H3
InChIKeyGWWSQOWYMIWJHR-UHFFFAOYSA-N
XLogP5.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.38
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-2-phenylmethoxy-5-propan-2-ylbenzene
CID 59709239
2-(3,5-dimethyl-4-phenylmethoxyphenyl)propanoic acid
CID 117457924
benzyl (2,4,6-trichlorophenyl) carbonate
CID 165347479
benzyl (4-methylphenyl) carbonate
CID 118690287
benzyl 1-propan-2-yloxyethyl carbonate
CID 118149586
benzyl [(E)-3-(3-propan-2-ylphenyl)but-1-enyl] carbonate
CID 15389240
benzyl phenylmethoxycarbonyl carbonate
CID 3649378
benzyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 59301811
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid
CID 160645724
(4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid
CID 144536072
2-phenylmethoxycarbonyloxybutanoic acid
CID 126720889

Frequently Asked Questions

What is the IUPAC name of benzyl (2,6-dimethyl-4-propan-2-ylphenyl) carbonate?
The IUPAC name of benzyl (2,6-dimethyl-4-propan-2-ylphenyl) carbonate (CID 134295416) is benzyl (2,6-dimethyl-4-propan-2-ylphenyl) carbonate.
What is the SMILES notation for benzyl (2,6-dimethyl-4-propan-2-ylphenyl) carbonate?
The canonical SMILES for benzyl (2,6-dimethyl-4-propan-2-ylphenyl) carbonate is Cc1cc(C(C)C)cc(C)c1OC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2,6-dimethyl-4-propan-2-ylphenyl) carbonate?
The InChIKey is GWWSQOWYMIWJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-13(2)17-10-14(3)18(15(4)11-17)22-19(20)21-12-16-8-6-5-7-9-16/h5-11,13H,12H2,1-4H3.
What are the key properties of benzyl (2,6-dimethyl-4-propan-2-ylphenyl) carbonate?
benzyl (2,6-dimethyl-4-propan-2-ylphenyl) carbonate has a molecular weight of 298.38 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2,6-dimethyl-4-propan-2-ylphenyl) carbonate is sourced from PubChem (CID 134295416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).