ethane;2-propan-2-yl-3-propyl-3H-isoindol-1-one

C16H25NO — CID 159427584

IUPACethane;2-propan-2-yl-3-propyl-3H-isoindol-1-one
SMILESCC.CCCC1c2ccccc2C(=O)N1C(C)C
InChIInChI=1S/C14H19NO.C2H6/c1-4-7-13-11-8-5-6-9-12(11)14(16)15(13)10(2)3;1-2/h5-6,8-10,13H,4,7H2,1-3H3;1-2H3
InChIKeyLQOHCVCWQGMHJZ-UHFFFAOYSA-N
MW247.38 g/mol
LogP4.42
Rot. Bonds3

About ethane;2-propan-2-yl-3-propyl-3H-isoindol-1-one

ethane;2-propan-2-yl-3-propyl-3H-isoindol-1-one (PubChem CID 159427584) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is ethane;2-propan-2-yl-3-propyl-3H-isoindol-1-one.

Molecular Properties

Compound Nameethane;2-propan-2-yl-3-propyl-3H-isoindol-1-one
PubChem CID159427584
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Nameethane;2-propan-2-yl-3-propyl-3H-isoindol-1-one
SMILESCC.CCCC1c2ccccc2C(=O)N1C(C)C
InChIInChI=1S/C14H19NO.C2H6/c1-4-7-13-11-8-5-6-9-12(11)14(16)15(13)10(2)3;1-2/h5-6,8-10,13H,4,7H2,1-3H3;1-2H3
InChIKeyLQOHCVCWQGMHJZ-UHFFFAOYSA-N
XLogP4.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;2-propan-2-yl-3-propyl-3H-isoindol-1-one?
The IUPAC name of ethane;2-propan-2-yl-3-propyl-3H-isoindol-1-one (CID 159427584) is ethane;2-propan-2-yl-3-propyl-3H-isoindol-1-one.
What is the SMILES notation for ethane;2-propan-2-yl-3-propyl-3H-isoindol-1-one?
The canonical SMILES for ethane;2-propan-2-yl-3-propyl-3H-isoindol-1-one is CC.CCCC1c2ccccc2C(=O)N1C(C)C.
What is the InChIKey of ethane;2-propan-2-yl-3-propyl-3H-isoindol-1-one?
The InChIKey is LQOHCVCWQGMHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO.C2H6/c1-4-7-13-11-8-5-6-9-12(11)14(16)15(13)10(2)3;1-2/h5-6,8-10,13H,4,7H2,1-3H3;1-2H3.
What are the key properties of ethane;2-propan-2-yl-3-propyl-3H-isoindol-1-one?
ethane;2-propan-2-yl-3-propyl-3H-isoindol-1-one has a molecular weight of 247.38 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-propan-2-yl-3-propyl-3H-isoindol-1-one is sourced from PubChem (CID 159427584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).