(4-hexoxyphenyl) 2-hexyl-1,3-dioxane-5-carboxylate

C23H36O5 — CID 18598209

IUPAC(4-hexoxyphenyl) 2-hexyl-1,3-dioxane-5-carboxylate
SMILESCCCCCCOc1ccc(OC(=O)C2COC(CCCCCC)OC2)cc1
InChIInChI=1S/C23H36O5/c1-3-5-7-9-11-22-26-17-19(18-27-22)23(24)28-21-14-12-20(13-15-21)25-16-10-8-6-4-2/h12-15,19,22H,3-11,16-18H2,1-2H3
InChIKeyFXKJRDNQDSOREB-UHFFFAOYSA-N
MW392.54 g/mol
LogP5.51
Rot. Bonds13

About (4-hexoxyphenyl) 2-hexyl-1,3-dioxane-5-carboxylate

(4-hexoxyphenyl) 2-hexyl-1,3-dioxane-5-carboxylate (PubChem CID 18598209) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is (4-hexoxyphenyl) 2-hexyl-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Name(4-hexoxyphenyl) 2-hexyl-1,3-dioxane-5-carboxylate
PubChem CID18598209
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name(4-hexoxyphenyl) 2-hexyl-1,3-dioxane-5-carboxylate
SMILESCCCCCCOc1ccc(OC(=O)C2COC(CCCCCC)OC2)cc1
InChIInChI=1S/C23H36O5/c1-3-5-7-9-11-22-26-17-19(18-27-22)23(24)28-21-14-12-20(13-15-21)25-16-10-8-6-4-2/h12-15,19,22H,3-11,16-18H2,1-2H3
InChIKeyFXKJRDNQDSOREB-UHFFFAOYSA-N
XLogP5.51
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.51
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-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
(4-cyanophenyl) 2-(4-pentoxyphenyl)-1,3-dioxane-5-carboxylate
CID 18598205
(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 58651924
bis(4-dodecoxyphenyl) piperidine-1,4-dicarboxylate
CID 14473790
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 4-heptylcyclohexane-1-carboxylate
CID 67884469
(4-pentoxyphenyl) 6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57092047
(4-ethyl-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate
CID 54243227
(4-cyano-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate
CID 54365823
(4-pent-4-ynoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 101158431

Frequently Asked Questions

What is the IUPAC name of (4-hexoxyphenyl) 2-hexyl-1,3-dioxane-5-carboxylate?
The IUPAC name of (4-hexoxyphenyl) 2-hexyl-1,3-dioxane-5-carboxylate (CID 18598209) is (4-hexoxyphenyl) 2-hexyl-1,3-dioxane-5-carboxylate.
What is the SMILES notation for (4-hexoxyphenyl) 2-hexyl-1,3-dioxane-5-carboxylate?
The canonical SMILES for (4-hexoxyphenyl) 2-hexyl-1,3-dioxane-5-carboxylate is CCCCCCOc1ccc(OC(=O)C2COC(CCCCCC)OC2)cc1.
What is the InChIKey of (4-hexoxyphenyl) 2-hexyl-1,3-dioxane-5-carboxylate?
The InChIKey is FXKJRDNQDSOREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O5/c1-3-5-7-9-11-22-26-17-19(18-27-22)23(24)28-21-14-12-20(13-15-21)25-16-10-8-6-4-2/h12-15,19,22H,3-11,16-18H2,1-2H3.
What are the key properties of (4-hexoxyphenyl) 2-hexyl-1,3-dioxane-5-carboxylate?
(4-hexoxyphenyl) 2-hexyl-1,3-dioxane-5-carboxylate has a molecular weight of 392.54 g/mol, XLogP of 5.51, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexoxyphenyl) 2-hexyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 18598209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).