3,3-di(propan-2-yl)-2-benzofuran-1-one

C14H18O2 — CID 826275

IUPAC3,3-di(propan-2-yl)-2-benzofuran-1-one
SMILESCC(C)C1(C(C)C)OC(=O)c2ccccc21
InChIInChI=1S/C14H18O2/c1-9(2)14(10(3)4)12-8-6-5-7-11(12)13(15)16-14/h5-10H,1-4H3
InChIKeyWOMQEDDXWHIJSZ-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.36
Rot. Bonds2

About 3,3-di(propan-2-yl)-2-benzofuran-1-one

3,3-di(propan-2-yl)-2-benzofuran-1-one (PubChem CID 826275) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 3,3-di(propan-2-yl)-2-benzofuran-1-one.

Molecular Properties

Compound Name3,3-di(propan-2-yl)-2-benzofuran-1-one
PubChem CID826275
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name3,3-di(propan-2-yl)-2-benzofuran-1-one
SMILESCC(C)C1(C(C)C)OC(=O)c2ccccc21
InChIInChI=1S/C14H18O2/c1-9(2)14(10(3)4)12-8-6-5-7-11(12)13(15)16-14/h5-10H,1-4H3
InChIKeyWOMQEDDXWHIJSZ-UHFFFAOYSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-di(propan-2-yl)-2-benzofuran-1-one?
The IUPAC name of 3,3-di(propan-2-yl)-2-benzofuran-1-one (CID 826275) is 3,3-di(propan-2-yl)-2-benzofuran-1-one.
What is the SMILES notation for 3,3-di(propan-2-yl)-2-benzofuran-1-one?
The canonical SMILES for 3,3-di(propan-2-yl)-2-benzofuran-1-one is CC(C)C1(C(C)C)OC(=O)c2ccccc21.
What is the InChIKey of 3,3-di(propan-2-yl)-2-benzofuran-1-one?
The InChIKey is WOMQEDDXWHIJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-9(2)14(10(3)4)12-8-6-5-7-11(12)13(15)16-14/h5-10H,1-4H3.
What are the key properties of 3,3-di(propan-2-yl)-2-benzofuran-1-one?
3,3-di(propan-2-yl)-2-benzofuran-1-one has a molecular weight of 218.30 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-di(propan-2-yl)-2-benzofuran-1-one is sourced from PubChem (CID 826275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).