1,3-dicyanopropan-2-yl 2-tert-butyl-4,4-dimethylpentanoate

C16H26N2O2 — CID 143828538

IUPAC1,3-dicyanopropan-2-yl 2-tert-butyl-4,4-dimethylpentanoate
SMILESCC(C)(C)CC(C(=O)OC(CC#N)CC#N)C(C)(C)C
InChIInChI=1S/C16H26N2O2/c1-15(2,3)11-13(16(4,5)6)14(19)20-12(7-9-17)8-10-18/h12-13H,7-8,11H2,1-6H3
InChIKeyNGEIFNFQRSLFOW-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.82
Rot. Bonds5

About 1,3-dicyanopropan-2-yl 2-tert-butyl-4,4-dimethylpentanoate

1,3-dicyanopropan-2-yl 2-tert-butyl-4,4-dimethylpentanoate (PubChem CID 143828538) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1,3-dicyanopropan-2-yl 2-tert-butyl-4,4-dimethylpentanoate.

Molecular Properties

Compound Name1,3-dicyanopropan-2-yl 2-tert-butyl-4,4-dimethylpentanoate
PubChem CID143828538
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1,3-dicyanopropan-2-yl 2-tert-butyl-4,4-dimethylpentanoate
SMILESCC(C)(C)CC(C(=O)OC(CC#N)CC#N)C(C)(C)C
InChIInChI=1S/C16H26N2O2/c1-15(2,3)11-13(16(4,5)6)14(19)20-12(7-9-17)8-10-18/h12-13H,7-8,11H2,1-6H3
InChIKeyNGEIFNFQRSLFOW-UHFFFAOYSA-N
XLogP3.82
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-dicyanopropan-2-yl 2-tert-butyl-4,4-dimethylpentanoate?
The IUPAC name of 1,3-dicyanopropan-2-yl 2-tert-butyl-4,4-dimethylpentanoate (CID 143828538) is 1,3-dicyanopropan-2-yl 2-tert-butyl-4,4-dimethylpentanoate.
What is the SMILES notation for 1,3-dicyanopropan-2-yl 2-tert-butyl-4,4-dimethylpentanoate?
The canonical SMILES for 1,3-dicyanopropan-2-yl 2-tert-butyl-4,4-dimethylpentanoate is CC(C)(C)CC(C(=O)OC(CC#N)CC#N)C(C)(C)C.
What is the InChIKey of 1,3-dicyanopropan-2-yl 2-tert-butyl-4,4-dimethylpentanoate?
The InChIKey is NGEIFNFQRSLFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-15(2,3)11-13(16(4,5)6)14(19)20-12(7-9-17)8-10-18/h12-13H,7-8,11H2,1-6H3.
What are the key properties of 1,3-dicyanopropan-2-yl 2-tert-butyl-4,4-dimethylpentanoate?
1,3-dicyanopropan-2-yl 2-tert-butyl-4,4-dimethylpentanoate has a molecular weight of 278.40 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyanopropan-2-yl 2-tert-butyl-4,4-dimethylpentanoate is sourced from PubChem (CID 143828538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).