[4-(1-cyanoethyl)phenyl] (4R,5S)-4-hexyl-1,3-dioxane-5-carboxylate

C20H27NO4 — CID 70489549

IUPAC[4-(1-cyanoethyl)phenyl] (4R,5S)-4-hexyl-1,3-dioxane-5-carboxylate
SMILESCCCCCC[C@H]1OCOC[C@@H]1C(=O)Oc1ccc(C(C)C#N)cc1
InChIInChI=1S/C20H27NO4/c1-3-4-5-6-7-19-18(13-23-14-24-19)20(22)25-17-10-8-16(9-11-17)15(2)12-21/h8-11,15,18-19H,3-7,13-14H2,1-2H3/t15?,18-,19+/m0/s1
InChIKeyROEBDNXLYIVJQU-AOWWOYQVSA-N
MW345.44 g/mol
LogP4.18
Rot. Bonds8

About [4-(1-cyanoethyl)phenyl] (4R,5S)-4-hexyl-1,3-dioxane-5-carboxylate

[4-(1-cyanoethyl)phenyl] (4R,5S)-4-hexyl-1,3-dioxane-5-carboxylate (PubChem CID 70489549) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is [4-(1-cyanoethyl)phenyl] (4R,5S)-4-hexyl-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Name[4-(1-cyanoethyl)phenyl] (4R,5S)-4-hexyl-1,3-dioxane-5-carboxylate
PubChem CID70489549
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name[4-(1-cyanoethyl)phenyl] (4R,5S)-4-hexyl-1,3-dioxane-5-carboxylate
SMILESCCCCCC[C@H]1OCOC[C@@H]1C(=O)Oc1ccc(C(C)C#N)cc1
InChIInChI=1S/C20H27NO4/c1-3-4-5-6-7-19-18(13-23-14-24-19)20(22)25-17-10-8-16(9-11-17)15(2)12-21/h8-11,15,18-19H,3-7,13-14H2,1-2H3/t15?,18-,19+/m0/s1
InChIKeyROEBDNXLYIVJQU-AOWWOYQVSA-N
XLogP4.18
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.18
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-heptyl-1,3-dioxane-5-carboxylate
CID 18598207
(4-cyanophenyl) 2-pentyl-1,3-dioxane-5-carboxylate
CID 13383549
[4-(4-cyanophenyl)phenyl] 5-hexyl-1,3-dioxane-2-carboxylate
CID 169302426
(4-hexoxyphenyl) 2-hexyl-1,3-dioxane-5-carboxylate
CID 18598209
(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-cyanophenyl) (2R,4aR)-6-octyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 54002942
(4-ethoxyphenyl) (1R,2R,4S)-2-methyl-4-pentylcyclohexane-1-carboxylate
CID 70391903
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 70404440
1-O-nonyl 2-O-(4-propan-2-yloxyphenyl) cyclohexane-1,2-dicarboxylate
CID 91721955
[4-(2-octylsulfanylpyrimidin-5-yl)phenyl] 2-hexylcyclopropane-1-carboxylate
CID 14474668

Frequently Asked Questions

What is the IUPAC name of [4-(1-cyanoethyl)phenyl] (4R,5S)-4-hexyl-1,3-dioxane-5-carboxylate?
The IUPAC name of [4-(1-cyanoethyl)phenyl] (4R,5S)-4-hexyl-1,3-dioxane-5-carboxylate (CID 70489549) is [4-(1-cyanoethyl)phenyl] (4R,5S)-4-hexyl-1,3-dioxane-5-carboxylate.
What is the SMILES notation for [4-(1-cyanoethyl)phenyl] (4R,5S)-4-hexyl-1,3-dioxane-5-carboxylate?
The canonical SMILES for [4-(1-cyanoethyl)phenyl] (4R,5S)-4-hexyl-1,3-dioxane-5-carboxylate is CCCCCC[C@H]1OCOC[C@@H]1C(=O)Oc1ccc(C(C)C#N)cc1.
What is the InChIKey of [4-(1-cyanoethyl)phenyl] (4R,5S)-4-hexyl-1,3-dioxane-5-carboxylate?
The InChIKey is ROEBDNXLYIVJQU-AOWWOYQVSA-N. The full InChI is InChI=1S/C20H27NO4/c1-3-4-5-6-7-19-18(13-23-14-24-19)20(22)25-17-10-8-16(9-11-17)15(2)12-21/h8-11,15,18-19H,3-7,13-14H2,1-2H3/t15?,18-,19+/m0/s1.
What are the key properties of [4-(1-cyanoethyl)phenyl] (4R,5S)-4-hexyl-1,3-dioxane-5-carboxylate?
[4-(1-cyanoethyl)phenyl] (4R,5S)-4-hexyl-1,3-dioxane-5-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-cyanoethyl)phenyl] (4R,5S)-4-hexyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 70489549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).