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

C19H25NO4 — CID 18611694

IUPAC(4-ethylphenyl) 5-cyano-2-pentyl-1,3-dioxane-5-carboxylate
SMILESCCCCCC1OCC(C#N)(C(=O)Oc2ccc(CC)cc2)CO1
InChIInChI=1S/C19H25NO4/c1-3-5-6-7-17-22-13-19(12-20,14-23-17)18(21)24-16-10-8-15(4-2)9-11-16/h8-11,17H,3-7,13-14H2,1-2H3
InChIKeyBBUUZDNCBFGECA-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.62
Rot. Bonds7

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

(4-ethylphenyl) 5-cyano-2-pentyl-1,3-dioxane-5-carboxylate (PubChem CID 18611694) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (4-ethylphenyl) 5-cyano-2-pentyl-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Name(4-ethylphenyl) 5-cyano-2-pentyl-1,3-dioxane-5-carboxylate
PubChem CID18611694
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(4-ethylphenyl) 5-cyano-2-pentyl-1,3-dioxane-5-carboxylate
SMILESCCCCCC1OCC(C#N)(C(=O)Oc2ccc(CC)cc2)CO1
InChIInChI=1S/C19H25NO4/c1-3-5-6-7-17-22-13-19(12-20,14-23-17)18(21)24-16-10-8-15(4-2)9-11-16/h8-11,17H,3-7,13-14H2,1-2H3
InChIKeyBBUUZDNCBFGECA-UHFFFAOYSA-N
XLogP3.62
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.62
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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Launch Full Analysis

Related Compounds

(4-ethylphenyl) 2-butyl-5-cyano-1,3-dioxane-5-carboxylate
CID 18611693
(4-ethoxyphenyl) 5-cyano-2-propyl-1,3-dioxane-5-carboxylate
CID 18611692
(4-cyanophenyl) 2-pentyl-1,3-dioxane-5-carboxylate
CID 13383549
(4-cyanophenyl) 2-heptyl-1,3-dioxane-5-carboxylate
CID 18598207
5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-pentylphenyl)pentan-1-one
CID 24727892
[4-(4-butylphenyl)phenyl] 3-chloro-1-cyanocyclohexane-1-carboxylate
CID 19800777
[4-(4-butylphenyl)phenyl] 1-cyano-3-ethylcyclohexane-1-carboxylate
CID 19800743
(4-hexoxyphenyl) 2-hexyl-1,3-dioxane-5-carboxylate
CID 18598209
(4-ethyl-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate
CID 54243227
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 70404440
(4-ethylphenyl) 4-hexoxybenzoate
CID 23011413
methyl 4-(1-cyanocyclohexanecarbonyl)oxybenzoate
CID 60581856

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) 5-cyano-2-pentyl-1,3-dioxane-5-carboxylate?
The IUPAC name of (4-ethylphenyl) 5-cyano-2-pentyl-1,3-dioxane-5-carboxylate (CID 18611694) is (4-ethylphenyl) 5-cyano-2-pentyl-1,3-dioxane-5-carboxylate.
What is the SMILES notation for (4-ethylphenyl) 5-cyano-2-pentyl-1,3-dioxane-5-carboxylate?
The canonical SMILES for (4-ethylphenyl) 5-cyano-2-pentyl-1,3-dioxane-5-carboxylate is CCCCCC1OCC(C#N)(C(=O)Oc2ccc(CC)cc2)CO1.
What is the InChIKey of (4-ethylphenyl) 5-cyano-2-pentyl-1,3-dioxane-5-carboxylate?
The InChIKey is BBUUZDNCBFGECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-3-5-6-7-17-22-13-19(12-20,14-23-17)18(21)24-16-10-8-15(4-2)9-11-16/h8-11,17H,3-7,13-14H2,1-2H3.
What are the key properties of (4-ethylphenyl) 5-cyano-2-pentyl-1,3-dioxane-5-carboxylate?
(4-ethylphenyl) 5-cyano-2-pentyl-1,3-dioxane-5-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) 5-cyano-2-pentyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 18611694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).