5-propyl-2-[4-[4-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane

C26H40O2 — CID 56627238

IUPAC5-propyl-2-[4-[4-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane
SMILESCCCC1CCC(C=CCCc2ccc(C3OCC(CCC)CO3)cc2)CC1
InChIInChI=1S/C26H40O2/c1-3-7-21-11-13-22(14-12-21)9-5-6-10-23-15-17-25(18-16-23)26-27-19-24(8-4-2)20-28-26/h5,9,15-18,21-22,24,26H,3-4,6-8,10-14,19-20H2,1-2H3
InChIKeyHQCHQHFOIOPHTL-UHFFFAOYSA-N
MW384.60 g/mol
LogP7.24
Rot. Bonds9

About 5-propyl-2-[4-[4-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane

5-propyl-2-[4-[4-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane (PubChem CID 56627238) has the molecular formula C26H40O2 and a molecular weight of 384.60 g/mol. Its IUPAC name is 5-propyl-2-[4-[4-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane.

Molecular Properties

Compound Name5-propyl-2-[4-[4-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane
PubChem CID56627238
Molecular FormulaC26H40O2
Molecular Weight384.60 g/mol
Exact Mass384.30
IUPAC Name5-propyl-2-[4-[4-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane
SMILESCCCC1CCC(C=CCCc2ccc(C3OCC(CCC)CO3)cc2)CC1
InChIInChI=1S/C26H40O2/c1-3-7-21-11-13-22(14-12-21)9-5-6-10-23-15-17-25(18-16-23)26-27-19-24(8-4-2)20-28-26/h5,9,15-18,21-22,24,26H,3-4,6-8,10-14,19-20H2,1-2H3
InChIKeyHQCHQHFOIOPHTL-UHFFFAOYSA-N
XLogP7.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-pentyl-2-[4-[3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane
CID 54201765
5-pent-1-enyl-2-(4-propylphenyl)-1,3-dioxane
CID 54332797
5-hexyl-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane
CID 19818111
1-[4-[(E)-pent-1-enyl]cyclohexyl]-4-(4-propylcyclohexyl)benzene
CID 19899800
2-[4-(4-propylcyclohexyl)phenyl]-5-(4-propylphenyl)-1,3-dioxane
CID 70410242
5-(4-propylcyclohexyl)-2-[4-(4-propylphenyl)phenyl]-1,3-dioxane
CID 70408940
1-iodo-4-[4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 54022036
1-fluoro-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67786063
1-chloro-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67787226
2-[4-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]phenyl]-5-pent-1-enyl-1,3-dioxane
CID 54130812
2-[4-(4,4-difluorobut-3-enyl)phenyl]-5-pentyl-1,3-dioxane
CID 20599688
2-(4-chlorophenyl)-5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxane
CID 19019259

Frequently Asked Questions

What is the IUPAC name of 5-propyl-2-[4-[4-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane?
The IUPAC name of 5-propyl-2-[4-[4-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane (CID 56627238) is 5-propyl-2-[4-[4-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane.
What is the SMILES notation for 5-propyl-2-[4-[4-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane?
The canonical SMILES for 5-propyl-2-[4-[4-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane is CCCC1CCC(C=CCCc2ccc(C3OCC(CCC)CO3)cc2)CC1.
What is the InChIKey of 5-propyl-2-[4-[4-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane?
The InChIKey is HQCHQHFOIOPHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O2/c1-3-7-21-11-13-22(14-12-21)9-5-6-10-23-15-17-25(18-16-23)26-27-19-24(8-4-2)20-28-26/h5,9,15-18,21-22,24,26H,3-4,6-8,10-14,19-20H2,1-2H3.
What are the key properties of 5-propyl-2-[4-[4-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane?
5-propyl-2-[4-[4-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane has a molecular weight of 384.60 g/mol, XLogP of 7.24, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-2-[4-[4-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane is sourced from PubChem (CID 56627238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).