2-(2,2-dimethylpentyl)-3-methyl-3H-isoindol-1-one;ethane;hydrate

C18H31NO2 — CID 142212599

IUPAC2-(2,2-dimethylpentyl)-3-methyl-3H-isoindol-1-one;ethane;hydrate
SMILESCC.CCCC(C)(C)CN1C(=O)c2ccccc2C1C.O
InChIInChI=1S/C16H23NO.C2H6.H2O/c1-5-10-16(3,4)11-17-12(2)13-8-6-7-9-14(13)15(17)18;1-2;/h6-9,12H,5,10-11H2,1-4H3;1-2H3;1H2
InChIKeyDOWHXNCVNYDFRG-UHFFFAOYSA-N
MW293.45 g/mol
LogP4.23
Rot. Bonds4

About 2-(2,2-dimethylpentyl)-3-methyl-3H-isoindol-1-one;ethane;hydrate

2-(2,2-dimethylpentyl)-3-methyl-3H-isoindol-1-one;ethane;hydrate (PubChem CID 142212599) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 2-(2,2-dimethylpentyl)-3-methyl-3H-isoindol-1-one;ethane;hydrate.

Molecular Properties

Compound Name2-(2,2-dimethylpentyl)-3-methyl-3H-isoindol-1-one;ethane;hydrate
PubChem CID142212599
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name2-(2,2-dimethylpentyl)-3-methyl-3H-isoindol-1-one;ethane;hydrate
SMILESCC.CCCC(C)(C)CN1C(=O)c2ccccc2C1C.O
InChIInChI=1S/C16H23NO.C2H6.H2O/c1-5-10-16(3,4)11-17-12(2)13-8-6-7-9-14(13)15(17)18;1-2;/h6-9,12H,5,10-11H2,1-4H3;1-2H3;1H2
InChIKeyDOWHXNCVNYDFRG-UHFFFAOYSA-N
XLogP4.23
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpentyl)-3-methyl-3H-isoindol-1-one;ethane;hydrate?
The IUPAC name of 2-(2,2-dimethylpentyl)-3-methyl-3H-isoindol-1-one;ethane;hydrate (CID 142212599) is 2-(2,2-dimethylpentyl)-3-methyl-3H-isoindol-1-one;ethane;hydrate.
What is the SMILES notation for 2-(2,2-dimethylpentyl)-3-methyl-3H-isoindol-1-one;ethane;hydrate?
The canonical SMILES for 2-(2,2-dimethylpentyl)-3-methyl-3H-isoindol-1-one;ethane;hydrate is CC.CCCC(C)(C)CN1C(=O)c2ccccc2C1C.O.
What is the InChIKey of 2-(2,2-dimethylpentyl)-3-methyl-3H-isoindol-1-one;ethane;hydrate?
The InChIKey is DOWHXNCVNYDFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO.C2H6.H2O/c1-5-10-16(3,4)11-17-12(2)13-8-6-7-9-14(13)15(17)18;1-2;/h6-9,12H,5,10-11H2,1-4H3;1-2H3;1H2.
What are the key properties of 2-(2,2-dimethylpentyl)-3-methyl-3H-isoindol-1-one;ethane;hydrate?
2-(2,2-dimethylpentyl)-3-methyl-3H-isoindol-1-one;ethane;hydrate has a molecular weight of 293.45 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpentyl)-3-methyl-3H-isoindol-1-one;ethane;hydrate is sourced from PubChem (CID 142212599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).