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

C19H25NO4 — CID 18598207

IUPAC(4-cyanophenyl) 2-heptyl-1,3-dioxane-5-carboxylate
SMILESCCCCCCCC1OCC(C(=O)Oc2ccc(C#N)cc2)CO1
InChIInChI=1S/C19H25NO4/c1-2-3-4-5-6-7-18-22-13-16(14-23-18)19(21)24-17-10-8-15(12-20)9-11-17/h8-11,16,18H,2-7,13-14H2,1H3
InChIKeySDDQGJXVIHJSFL-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.81
Rot. Bonds8

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

(4-cyanophenyl) 2-heptyl-1,3-dioxane-5-carboxylate (PubChem CID 18598207) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (4-cyanophenyl) 2-heptyl-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl) 2-heptyl-1,3-dioxane-5-carboxylate
PubChem CID18598207
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(4-cyanophenyl) 2-heptyl-1,3-dioxane-5-carboxylate
SMILESCCCCCCCC1OCC(C(=O)Oc2ccc(C#N)cc2)CO1
InChIInChI=1S/C19H25NO4/c1-2-3-4-5-6-7-18-22-13-16(14-23-18)19(21)24-17-10-8-15(12-20)9-11-17/h8-11,16,18H,2-7,13-14H2,1H3
InChIKeySDDQGJXVIHJSFL-UHFFFAOYSA-N
XLogP3.81
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.81
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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Related Compounds

(4-cyanophenyl) 2-pentyl-1,3-dioxane-5-carboxylate
CID 13383549
(4-hexoxyphenyl) 2-hexyl-1,3-dioxane-5-carboxylate
CID 18598209
(4-cyano-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate
CID 54365823
(4-cyanophenyl) 2-(4-pentoxyphenyl)-1,3-dioxane-5-carboxylate
CID 18598205
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-decylcyclohexane-1-carboxylate
CID 70404465
[4-(4-cyanophenyl)phenyl] 5-hexyl-1,3-dioxane-2-carboxylate
CID 169302426
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 70404440
(4-cyanophenyl) (2R,4aR)-6-octyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 54002942
(4-cyanophenyl) (2S,7S)-7-hexyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate
CID 141032924
(4-ethyl-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate
CID 54243227
[2-(4-cyanophenyl)pyrimidin-5-yl] 4-hexylcyclohexane-1-carboxylate
CID 606843
[4-(1-cyanoethyl)phenyl] (4R,5S)-4-hexyl-1,3-dioxane-5-carboxylate
CID 70489549

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 2-heptyl-1,3-dioxane-5-carboxylate?
The IUPAC name of (4-cyanophenyl) 2-heptyl-1,3-dioxane-5-carboxylate (CID 18598207) is (4-cyanophenyl) 2-heptyl-1,3-dioxane-5-carboxylate.
What is the SMILES notation for (4-cyanophenyl) 2-heptyl-1,3-dioxane-5-carboxylate?
The canonical SMILES for (4-cyanophenyl) 2-heptyl-1,3-dioxane-5-carboxylate is CCCCCCCC1OCC(C(=O)Oc2ccc(C#N)cc2)CO1.
What is the InChIKey of (4-cyanophenyl) 2-heptyl-1,3-dioxane-5-carboxylate?
The InChIKey is SDDQGJXVIHJSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-2-3-4-5-6-7-18-22-13-16(14-23-18)19(21)24-17-10-8-15(12-20)9-11-17/h8-11,16,18H,2-7,13-14H2,1H3.
What are the key properties of (4-cyanophenyl) 2-heptyl-1,3-dioxane-5-carboxylate?
(4-cyanophenyl) 2-heptyl-1,3-dioxane-5-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 2-heptyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 18598207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).