ethane;2-phenylpropan-2-ylbenzene;acetate

C21H30O2 — CID 167579549

IUPACethane;2-phenylpropan-2-ylbenzene;acetate
SMILESCC.CC.CC(=O)[O-].[CH2+]C(C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C15H15.C2H4O2.2C2H6/c1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;1-2(3)4;2*1-2/h3-12H,1H2,2H3;1H3,(H,3,4);2*1-2H3/q+1;;;/p-1
InChIKeySKYHBKGXNKMMCA-UHFFFAOYSA-M
MW314.47 g/mol
LogP4.64
Rot. Bonds2

About ethane;2-phenylpropan-2-ylbenzene;acetate

ethane;2-phenylpropan-2-ylbenzene;acetate (PubChem CID 167579549) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is ethane;2-phenylpropan-2-ylbenzene;acetate.

Molecular Properties

Compound Nameethane;2-phenylpropan-2-ylbenzene;acetate
PubChem CID167579549
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Nameethane;2-phenylpropan-2-ylbenzene;acetate
SMILESCC.CC.CC(=O)[O-].[CH2+]C(C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C15H15.C2H4O2.2C2H6/c1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;1-2(3)4;2*1-2/h3-12H,1H2,2H3;1H3,(H,3,4);2*1-2H3/q+1;;;/p-1
InChIKeySKYHBKGXNKMMCA-UHFFFAOYSA-M
XLogP4.64
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-phenylpropan-2-ylbenzene;acetate?
The IUPAC name of ethane;2-phenylpropan-2-ylbenzene;acetate (CID 167579549) is ethane;2-phenylpropan-2-ylbenzene;acetate.
What is the SMILES notation for ethane;2-phenylpropan-2-ylbenzene;acetate?
The canonical SMILES for ethane;2-phenylpropan-2-ylbenzene;acetate is CC.CC.CC(=O)[O-].[CH2+]C(C)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethane;2-phenylpropan-2-ylbenzene;acetate?
The InChIKey is SKYHBKGXNKMMCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15.C2H4O2.2C2H6/c1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;1-2(3)4;2*1-2/h3-12H,1H2,2H3;1H3,(H,3,4);2*1-2H3/q+1;;;/p-1.
What are the key properties of ethane;2-phenylpropan-2-ylbenzene;acetate?
ethane;2-phenylpropan-2-ylbenzene;acetate has a molecular weight of 314.47 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-phenylpropan-2-ylbenzene;acetate is sourced from PubChem (CID 167579549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).