(4-cyanophenyl) 2-pentyl-1,3-dioxane-5-carboxylate

C17H21NO4 — CID 13383549

IUPAC(4-cyanophenyl) 2-pentyl-1,3-dioxane-5-carboxylate
SMILESCCCCCC1OCC(C(=O)Oc2ccc(C#N)cc2)CO1
InChIInChI=1S/C17H21NO4/c1-2-3-4-5-16-20-11-14(12-21-16)17(19)22-15-8-6-13(10-18)7-9-15/h6-9,14,16H,2-5,11-12H2,1H3
InChIKeySNOMKZDMTQLAIX-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.03
Rot. Bonds6

About (4-cyanophenyl) 2-pentyl-1,3-dioxane-5-carboxylate

(4-cyanophenyl) 2-pentyl-1,3-dioxane-5-carboxylate (PubChem CID 13383549) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (4-cyanophenyl) 2-pentyl-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl) 2-pentyl-1,3-dioxane-5-carboxylate
PubChem CID13383549
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(4-cyanophenyl) 2-pentyl-1,3-dioxane-5-carboxylate
SMILESCCCCCC1OCC(C(=O)Oc2ccc(C#N)cc2)CO1
InChIInChI=1S/C17H21NO4/c1-2-3-4-5-16-20-11-14(12-21-16)17(19)22-15-8-6-13(10-18)7-9-15/h6-9,14,16H,2-5,11-12H2,1H3
InChIKeySNOMKZDMTQLAIX-UHFFFAOYSA-N
XLogP3.03
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 2-pentyl-1,3-dioxane-5-carboxylate?
The IUPAC name of (4-cyanophenyl) 2-pentyl-1,3-dioxane-5-carboxylate (CID 13383549) is (4-cyanophenyl) 2-pentyl-1,3-dioxane-5-carboxylate.
What is the SMILES notation for (4-cyanophenyl) 2-pentyl-1,3-dioxane-5-carboxylate?
The canonical SMILES for (4-cyanophenyl) 2-pentyl-1,3-dioxane-5-carboxylate is CCCCCC1OCC(C(=O)Oc2ccc(C#N)cc2)CO1.
What is the InChIKey of (4-cyanophenyl) 2-pentyl-1,3-dioxane-5-carboxylate?
The InChIKey is SNOMKZDMTQLAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-2-3-4-5-16-20-11-14(12-21-16)17(19)22-15-8-6-13(10-18)7-9-15/h6-9,14,16H,2-5,11-12H2,1H3.
What are the key properties of (4-cyanophenyl) 2-pentyl-1,3-dioxane-5-carboxylate?
(4-cyanophenyl) 2-pentyl-1,3-dioxane-5-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 2-pentyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 13383549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).