2,2-dimethylpropyl ethyl carbonate;2,2-dimethylpropyl phenyl carbonate

C20H32O6 — CID 159920940

IUPAC2,2-dimethylpropyl ethyl carbonate;2,2-dimethylpropyl phenyl carbonate
SMILESCC(C)(C)COC(=O)Oc1ccccc1.CCOC(=O)OCC(C)(C)C
InChIInChI=1S/C12H16O3.C8H16O3/c1-12(2,3)9-14-11(13)15-10-7-5-4-6-8-10;1-5-10-7(9)11-6-8(2,3)4/h4-8H,9H2,1-3H3;5-6H2,1-4H3
InChIKeyNYJORHQLUNPZKG-UHFFFAOYSA-N
MW368.47 g/mol
LogP5.45
Rot. Bonds4

About 2,2-dimethylpropyl ethyl carbonate;2,2-dimethylpropyl phenyl carbonate

2,2-dimethylpropyl ethyl carbonate;2,2-dimethylpropyl phenyl carbonate (PubChem CID 159920940) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is 2,2-dimethylpropyl ethyl carbonate;2,2-dimethylpropyl phenyl carbonate.

Molecular Properties

Compound Name2,2-dimethylpropyl ethyl carbonate;2,2-dimethylpropyl phenyl carbonate
PubChem CID159920940
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name2,2-dimethylpropyl ethyl carbonate;2,2-dimethylpropyl phenyl carbonate
SMILESCC(C)(C)COC(=O)Oc1ccccc1.CCOC(=O)OCC(C)(C)C
InChIInChI=1S/C12H16O3.C8H16O3/c1-12(2,3)9-14-11(13)15-10-7-5-4-6-8-10;1-5-10-7(9)11-6-8(2,3)4/h4-8H,9H2,1-3H3;5-6H2,1-4H3
InChIKeyNYJORHQLUNPZKG-UHFFFAOYSA-N
XLogP5.45
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2,2-dimethylpropyl ethyl carbonate;2,2-dimethylpropyl phenyl carbonate?
The IUPAC name of 2,2-dimethylpropyl ethyl carbonate;2,2-dimethylpropyl phenyl carbonate (CID 159920940) is 2,2-dimethylpropyl ethyl carbonate;2,2-dimethylpropyl phenyl carbonate.
What is the SMILES notation for 2,2-dimethylpropyl ethyl carbonate;2,2-dimethylpropyl phenyl carbonate?
The canonical SMILES for 2,2-dimethylpropyl ethyl carbonate;2,2-dimethylpropyl phenyl carbonate is CC(C)(C)COC(=O)Oc1ccccc1.CCOC(=O)OCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl ethyl carbonate;2,2-dimethylpropyl phenyl carbonate?
The InChIKey is NYJORHQLUNPZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3.C8H16O3/c1-12(2,3)9-14-11(13)15-10-7-5-4-6-8-10;1-5-10-7(9)11-6-8(2,3)4/h4-8H,9H2,1-3H3;5-6H2,1-4H3.
What are the key properties of 2,2-dimethylpropyl ethyl carbonate;2,2-dimethylpropyl phenyl carbonate?
2,2-dimethylpropyl ethyl carbonate;2,2-dimethylpropyl phenyl carbonate has a molecular weight of 368.47 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl ethyl carbonate;2,2-dimethylpropyl phenyl carbonate is sourced from PubChem (CID 159920940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).