(4-tert-butyl-2,6-dimethylphenyl) phenyl carbonate;ethane

C21H28O3 — CID 91381776

IUPAC(4-tert-butyl-2,6-dimethylphenyl) phenyl carbonate;ethane
SMILESCC.Cc1cc(C(C)(C)C)cc(C)c1OC(=O)Oc1ccccc1
InChIInChI=1S/C19H22O3.C2H6/c1-13-11-15(19(3,4)5)12-14(2)17(13)22-18(20)21-16-9-7-6-8-10-16;1-2/h6-12H,1-5H3;1-2H3
InChIKeyBSXSERKUOMBYHT-UHFFFAOYSA-N
MW328.45 g/mol
LogP6.20
Rot. Bonds2

About (4-tert-butyl-2,6-dimethylphenyl) phenyl carbonate;ethane

(4-tert-butyl-2,6-dimethylphenyl) phenyl carbonate;ethane (PubChem CID 91381776) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (4-tert-butyl-2,6-dimethylphenyl) phenyl carbonate;ethane.

Molecular Properties

Compound Name(4-tert-butyl-2,6-dimethylphenyl) phenyl carbonate;ethane
PubChem CID91381776
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(4-tert-butyl-2,6-dimethylphenyl) phenyl carbonate;ethane
SMILESCC.Cc1cc(C(C)(C)C)cc(C)c1OC(=O)Oc1ccccc1
InChIInChI=1S/C19H22O3.C2H6/c1-13-11-15(19(3,4)5)12-14(2)17(13)22-18(20)21-16-9-7-6-8-10-16;1-2/h6-12H,1-5H3;1-2H3
InChIKeyBSXSERKUOMBYHT-UHFFFAOYSA-N
XLogP6.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 56.20
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

[2,6-dibromo-4-[2-(3,5-dibromo-4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] phenyl carbonate
CID 58932015
[2,6-dibromo-4-[2-(3,5-dibromo-4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] phenyl carbonate;methane
CID 160720421
diphenyl carbonate;4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol
CID 170853175
diphenyl carbonate;ethane;molecular iodine
CID 159087497
bis[4-[1-(4-phenoxycarbonyloxyphenyl)-1-phenylethyl]phenyl] carbonate
CID 146554941
(3,5-ditert-butylphenyl)methyl phenyl carbonate
CID 13267560
1-O-phenyl 2-O-(2,4,6-tritert-butylphenyl) oxalate
CID 15254869
(2-methyl-4-phenoxycarbonyloxyphenyl) phenyl carbonate
CID 102274575
[4-[2-[4-[4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenoxy]carbonyloxy-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenyl] [4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonate
CID 135272516
ethane;methyl phenyl carbonate
CID 91113838
diphenyl carbonate;phenyl acetate
CID 90936233
methyl 4-tert-butyl-2-phenoxycarbonyloxybenzoate
CID 19107218

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2,6-dimethylphenyl) phenyl carbonate;ethane?
The IUPAC name of (4-tert-butyl-2,6-dimethylphenyl) phenyl carbonate;ethane (CID 91381776) is (4-tert-butyl-2,6-dimethylphenyl) phenyl carbonate;ethane.
What is the SMILES notation for (4-tert-butyl-2,6-dimethylphenyl) phenyl carbonate;ethane?
The canonical SMILES for (4-tert-butyl-2,6-dimethylphenyl) phenyl carbonate;ethane is CC.Cc1cc(C(C)(C)C)cc(C)c1OC(=O)Oc1ccccc1.
What is the InChIKey of (4-tert-butyl-2,6-dimethylphenyl) phenyl carbonate;ethane?
The InChIKey is BSXSERKUOMBYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3.C2H6/c1-13-11-15(19(3,4)5)12-14(2)17(13)22-18(20)21-16-9-7-6-8-10-16;1-2/h6-12H,1-5H3;1-2H3.
What are the key properties of (4-tert-butyl-2,6-dimethylphenyl) phenyl carbonate;ethane?
(4-tert-butyl-2,6-dimethylphenyl) phenyl carbonate;ethane has a molecular weight of 328.45 g/mol, XLogP of 6.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2,6-dimethylphenyl) phenyl carbonate;ethane is sourced from PubChem (CID 91381776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).