8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile;ethane;propane

C17H29NO2 — CID 142407562

IUPAC8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile;ethane;propane
SMILESCC.CC1(C)C(=O)C(C#N)=CC2CCCOC21.CCC
InChIInChI=1S/C12H15NO2.C3H8.C2H6/c1-12(2)10(14)9(7-13)6-8-4-3-5-15-11(8)12;1-3-2;1-2/h6,8,11H,3-5H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyDYJMUEXSWOMYRD-UHFFFAOYSA-N
MW279.42 g/mol
LogP4.28
Rot. Bonds

About 8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile;ethane;propane

8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile;ethane;propane (PubChem CID 142407562) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile;ethane;propane.

Molecular Properties

Compound Name8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile;ethane;propane
PubChem CID142407562
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile;ethane;propane
SMILESCC.CC1(C)C(=O)C(C#N)=CC2CCCOC21.CCC
InChIInChI=1S/C12H15NO2.C3H8.C2H6/c1-12(2)10(14)9(7-13)6-8-4-3-5-15-11(8)12;1-3-2;1-2/h6,8,11H,3-5H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyDYJMUEXSWOMYRD-UHFFFAOYSA-N
XLogP4.28
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile;ethane;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile;ethane;propane?
The IUPAC name of 8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile;ethane;propane (CID 142407562) is 8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile;ethane;propane.
What is the SMILES notation for 8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile;ethane;propane?
The canonical SMILES for 8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile;ethane;propane is CC.CC1(C)C(=O)C(C#N)=CC2CCCOC21.CCC.
What is the InChIKey of 8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile;ethane;propane?
The InChIKey is DYJMUEXSWOMYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2.C3H8.C2H6/c1-12(2)10(14)9(7-13)6-8-4-3-5-15-11(8)12;1-3-2;1-2/h6,8,11H,3-5H2,1-2H3;3H2,1-2H3;1-2H3.
What are the key properties of 8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile;ethane;propane?
8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile;ethane;propane has a molecular weight of 279.42 g/mol, XLogP of 4.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile;ethane;propane is sourced from PubChem (CID 142407562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).