(3,5-ditert-butylphenyl) 2-methylpropyl carbonate

C19H30O3 — CID 67162029

IUPAC(3,5-ditert-butylphenyl) 2-methylpropyl carbonate
SMILESCC(C)COC(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C19H30O3/c1-13(2)12-21-17(20)22-16-10-14(18(3,4)5)9-15(11-16)19(6,7)8/h9-11,13H,12H2,1-8H3
InChIKeyABYKJUWPJFWPIP-UHFFFAOYSA-N
MW306.45 g/mol
LogP5.45
Rot. Bonds3

About (3,5-ditert-butylphenyl) 2-methylpropyl carbonate

(3,5-ditert-butylphenyl) 2-methylpropyl carbonate (PubChem CID 67162029) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (3,5-ditert-butylphenyl) 2-methylpropyl carbonate.

Molecular Properties

Compound Name(3,5-ditert-butylphenyl) 2-methylpropyl carbonate
PubChem CID67162029
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(3,5-ditert-butylphenyl) 2-methylpropyl carbonate
SMILESCC(C)COC(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C19H30O3/c1-13(2)12-21-17(20)22-16-10-14(18(3,4)5)9-15(11-16)19(6,7)8/h9-11,13H,12H2,1-8H3
InChIKeyABYKJUWPJFWPIP-UHFFFAOYSA-N
XLogP5.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butylphenyl) 2-methylpropyl carbonate?
The IUPAC name of (3,5-ditert-butylphenyl) 2-methylpropyl carbonate (CID 67162029) is (3,5-ditert-butylphenyl) 2-methylpropyl carbonate.
What is the SMILES notation for (3,5-ditert-butylphenyl) 2-methylpropyl carbonate?
The canonical SMILES for (3,5-ditert-butylphenyl) 2-methylpropyl carbonate is CC(C)COC(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of (3,5-ditert-butylphenyl) 2-methylpropyl carbonate?
The InChIKey is ABYKJUWPJFWPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-13(2)12-21-17(20)22-16-10-14(18(3,4)5)9-15(11-16)19(6,7)8/h9-11,13H,12H2,1-8H3.
What are the key properties of (3,5-ditert-butylphenyl) 2-methylpropyl carbonate?
(3,5-ditert-butylphenyl) 2-methylpropyl carbonate has a molecular weight of 306.45 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butylphenyl) 2-methylpropyl carbonate is sourced from PubChem (CID 67162029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).