4-[4-[(2-methyl-1,3-dioxolan-2-yl)methyl]phenyl]-5-oxohexanenitrile

C17H21NO3 — CID 19874508

IUPAC4-[4-[(2-methyl-1,3-dioxolan-2-yl)methyl]phenyl]-5-oxohexanenitrile
SMILESCC(=O)C(CCC#N)c1ccc(CC2(C)OCCO2)cc1
InChIInChI=1S/C17H21NO3/c1-13(19)16(4-3-9-18)15-7-5-14(6-8-15)12-17(2)20-10-11-21-17/h5-8,16H,3-4,10-12H2,1-2H3
InChIKeyWQRORRSJIHUHRN-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.97
Rot. Bonds6

About 4-[4-[(2-methyl-1,3-dioxolan-2-yl)methyl]phenyl]-5-oxohexanenitrile

4-[4-[(2-methyl-1,3-dioxolan-2-yl)methyl]phenyl]-5-oxohexanenitrile (PubChem CID 19874508) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[4-[(2-methyl-1,3-dioxolan-2-yl)methyl]phenyl]-5-oxohexanenitrile.

Molecular Properties

Compound Name4-[4-[(2-methyl-1,3-dioxolan-2-yl)methyl]phenyl]-5-oxohexanenitrile
PubChem CID19874508
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name4-[4-[(2-methyl-1,3-dioxolan-2-yl)methyl]phenyl]-5-oxohexanenitrile
SMILESCC(=O)C(CCC#N)c1ccc(CC2(C)OCCO2)cc1
InChIInChI=1S/C17H21NO3/c1-13(19)16(4-3-9-18)15-7-5-14(6-8-15)12-17(2)20-10-11-21-17/h5-8,16H,3-4,10-12H2,1-2H3
InChIKeyWQRORRSJIHUHRN-UHFFFAOYSA-N
XLogP2.97
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methyl-1,3-dioxolan-2-yl)methyl]phenyl]-5-oxohexanenitrile?
The IUPAC name of 4-[4-[(2-methyl-1,3-dioxolan-2-yl)methyl]phenyl]-5-oxohexanenitrile (CID 19874508) is 4-[4-[(2-methyl-1,3-dioxolan-2-yl)methyl]phenyl]-5-oxohexanenitrile.
What is the SMILES notation for 4-[4-[(2-methyl-1,3-dioxolan-2-yl)methyl]phenyl]-5-oxohexanenitrile?
The canonical SMILES for 4-[4-[(2-methyl-1,3-dioxolan-2-yl)methyl]phenyl]-5-oxohexanenitrile is CC(=O)C(CCC#N)c1ccc(CC2(C)OCCO2)cc1.
What is the InChIKey of 4-[4-[(2-methyl-1,3-dioxolan-2-yl)methyl]phenyl]-5-oxohexanenitrile?
The InChIKey is WQRORRSJIHUHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-13(19)16(4-3-9-18)15-7-5-14(6-8-15)12-17(2)20-10-11-21-17/h5-8,16H,3-4,10-12H2,1-2H3.
What are the key properties of 4-[4-[(2-methyl-1,3-dioxolan-2-yl)methyl]phenyl]-5-oxohexanenitrile?
4-[4-[(2-methyl-1,3-dioxolan-2-yl)methyl]phenyl]-5-oxohexanenitrile has a molecular weight of 287.36 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methyl-1,3-dioxolan-2-yl)methyl]phenyl]-5-oxohexanenitrile is sourced from PubChem (CID 19874508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).