propyl 4-cyanooxane-4-carboxylate

C10H15NO3 — CID 69413427

IUPACpropyl 4-cyanooxane-4-carboxylate
SMILESCCCOC(=O)C1(C#N)CCOCC1
InChIInChI=1S/C10H15NO3/c1-2-5-14-9(12)10(8-11)3-6-13-7-4-10/h2-7H2,1H3
InChIKeyDOTQCZNAECFHPE-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.26
Rot. Bonds3

About propyl 4-cyanooxane-4-carboxylate

propyl 4-cyanooxane-4-carboxylate (PubChem CID 69413427) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is propyl 4-cyanooxane-4-carboxylate.

Molecular Properties

Compound Namepropyl 4-cyanooxane-4-carboxylate
PubChem CID69413427
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Namepropyl 4-cyanooxane-4-carboxylate
SMILESCCCOC(=O)C1(C#N)CCOCC1
InChIInChI=1S/C10H15NO3/c1-2-5-14-9(12)10(8-11)3-6-13-7-4-10/h2-7H2,1H3
InChIKeyDOTQCZNAECFHPE-UHFFFAOYSA-N
XLogP1.26
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propyl 4-cyanooxane-4-carboxylate?
The IUPAC name of propyl 4-cyanooxane-4-carboxylate (CID 69413427) is propyl 4-cyanooxane-4-carboxylate.
What is the SMILES notation for propyl 4-cyanooxane-4-carboxylate?
The canonical SMILES for propyl 4-cyanooxane-4-carboxylate is CCCOC(=O)C1(C#N)CCOCC1.
What is the InChIKey of propyl 4-cyanooxane-4-carboxylate?
The InChIKey is DOTQCZNAECFHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-2-5-14-9(12)10(8-11)3-6-13-7-4-10/h2-7H2,1H3.
What are the key properties of propyl 4-cyanooxane-4-carboxylate?
propyl 4-cyanooxane-4-carboxylate has a molecular weight of 197.23 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-cyanooxane-4-carboxylate is sourced from PubChem (CID 69413427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).