5-pentyl-2-[4-[3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane

C27H42O3 — CID 54201765

IUPAC5-pentyl-2-[4-[3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane
SMILESCCCCCC1COC(c2ccc(OCC=CC3CCC(CCC)CC3)cc2)OC1
InChIInChI=1S/C27H42O3/c1-3-5-6-9-24-20-29-27(30-21-24)25-15-17-26(18-16-25)28-19-7-10-23-13-11-22(8-4-2)12-14-23/h7,10,15-18,22-24,27H,3-6,8-9,11-14,19-21H2,1-2H3
InChIKeyPPTAJJDTDZOCFG-UHFFFAOYSA-N
MW414.63 g/mol
LogP7.47
Rot. Bonds11

About 5-pentyl-2-[4-[3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane

5-pentyl-2-[4-[3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane (PubChem CID 54201765) has the molecular formula C27H42O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is 5-pentyl-2-[4-[3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane.

Molecular Properties

Compound Name5-pentyl-2-[4-[3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane
PubChem CID54201765
Molecular FormulaC27H42O3
Molecular Weight414.63 g/mol
Exact Mass414.31
IUPAC Name5-pentyl-2-[4-[3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane
SMILESCCCCCC1COC(c2ccc(OCC=CC3CCC(CCC)CC3)cc2)OC1
InChIInChI=1S/C27H42O3/c1-3-5-6-9-24-20-29-27(30-21-24)25-15-17-26(18-16-25)28-19-7-10-23-13-11-22(8-4-2)12-14-23/h7,10,15-18,22-24,27H,3-6,8-9,11-14,19-21H2,1-2H3
InChIKeyPPTAJJDTDZOCFG-UHFFFAOYSA-N
XLogP7.47
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-hexyl-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane
CID 19818111
1-chloro-4-[3-(4-pentylcyclohexyl)prop-2-enoxy]benzene
CID 57271529
1-fluoro-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzene
CID 67864376
5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane
CID 12924949
2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962
4-[(E)-3-(4-heptylcyclohexyl)prop-2-enoxy]benzonitrile
CID 67863615
5-propyl-2-[4-[4-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane
CID 56627238
[(4R,5R)-5-methoxycarbonyloxy-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate
CID 67790675
5-decyl-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxane
CID 19436142
2-(4-bromophenyl)-5-pentyl-1,3-dioxane
CID 5194456
[4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]phenyl] 4-octoxybenzoate
CID 67946240
5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
CID 70365347

Frequently Asked Questions

What is the IUPAC name of 5-pentyl-2-[4-[3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane?
The IUPAC name of 5-pentyl-2-[4-[3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane (CID 54201765) is 5-pentyl-2-[4-[3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane.
What is the SMILES notation for 5-pentyl-2-[4-[3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane?
The canonical SMILES for 5-pentyl-2-[4-[3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane is CCCCCC1COC(c2ccc(OCC=CC3CCC(CCC)CC3)cc2)OC1.
What is the InChIKey of 5-pentyl-2-[4-[3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane?
The InChIKey is PPTAJJDTDZOCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O3/c1-3-5-6-9-24-20-29-27(30-21-24)25-15-17-26(18-16-25)28-19-7-10-23-13-11-22(8-4-2)12-14-23/h7,10,15-18,22-24,27H,3-6,8-9,11-14,19-21H2,1-2H3.
What are the key properties of 5-pentyl-2-[4-[3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane?
5-pentyl-2-[4-[3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane has a molecular weight of 414.63 g/mol, XLogP of 7.47, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-2-[4-[3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane is sourced from PubChem (CID 54201765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).