propyl 7,7-dicyano-2-(2,2-dicyanoethyl)heptanoate

C16H20N4O2 — CID 175048206

IUPACpropyl 7,7-dicyano-2-(2,2-dicyanoethyl)heptanoate
SMILESCCCOC(=O)C(CCCCC(C#N)C#N)CC(C#N)C#N
InChIInChI=1S/C16H20N4O2/c1-2-7-22-16(21)15(8-14(11-19)12-20)6-4-3-5-13(9-17)10-18/h13-15H,2-8H2,1H3
InChIKeyHFDPDRNVVJLVDI-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.83
Rot. Bonds10

About propyl 7,7-dicyano-2-(2,2-dicyanoethyl)heptanoate

propyl 7,7-dicyano-2-(2,2-dicyanoethyl)heptanoate (PubChem CID 175048206) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is propyl 7,7-dicyano-2-(2,2-dicyanoethyl)heptanoate.

Molecular Properties

Compound Namepropyl 7,7-dicyano-2-(2,2-dicyanoethyl)heptanoate
PubChem CID175048206
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Namepropyl 7,7-dicyano-2-(2,2-dicyanoethyl)heptanoate
SMILESCCCOC(=O)C(CCCCC(C#N)C#N)CC(C#N)C#N
InChIInChI=1S/C16H20N4O2/c1-2-7-22-16(21)15(8-14(11-19)12-20)6-4-3-5-13(9-17)10-18/h13-15H,2-8H2,1H3
InChIKeyHFDPDRNVVJLVDI-UHFFFAOYSA-N
XLogP2.83
TPSA121.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

propyl 2-propyldecanoate
CID 138561183
germane;pentyl 2-pentylheptanoate
CID 173457558
propyl 2-(aminomethyl)hexanoate
CID 175966653
dipropyl 2-heptylbutanedioate
CID 174805118
propyl 2-amino-2-cyanoacetate
CID 139798964
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
tridecyl 2-hexadecylicosanoate
CID 159510432
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
hexadecyl 2-hexylicosanoate
CID 87088758
decyl 2-hexyltetradecanoate
CID 57466026

Frequently Asked Questions

What is the IUPAC name of propyl 7,7-dicyano-2-(2,2-dicyanoethyl)heptanoate?
The IUPAC name of propyl 7,7-dicyano-2-(2,2-dicyanoethyl)heptanoate (CID 175048206) is propyl 7,7-dicyano-2-(2,2-dicyanoethyl)heptanoate.
What is the SMILES notation for propyl 7,7-dicyano-2-(2,2-dicyanoethyl)heptanoate?
The canonical SMILES for propyl 7,7-dicyano-2-(2,2-dicyanoethyl)heptanoate is CCCOC(=O)C(CCCCC(C#N)C#N)CC(C#N)C#N.
What is the InChIKey of propyl 7,7-dicyano-2-(2,2-dicyanoethyl)heptanoate?
The InChIKey is HFDPDRNVVJLVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-2-7-22-16(21)15(8-14(11-19)12-20)6-4-3-5-13(9-17)10-18/h13-15H,2-8H2,1H3.
What are the key properties of propyl 7,7-dicyano-2-(2,2-dicyanoethyl)heptanoate?
propyl 7,7-dicyano-2-(2,2-dicyanoethyl)heptanoate has a molecular weight of 300.36 g/mol, XLogP of 2.83, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 7,7-dicyano-2-(2,2-dicyanoethyl)heptanoate is sourced from PubChem (CID 175048206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).