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

C28H44O3 — CID 19818111

IUPAC5-hexyl-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane
SMILESCCCCCCC1COC(c2ccc(OC/C=C/C3CCC(CCC)CC3)cc2)OC1
InChIInChI=1S/C28H44O3/c1-3-5-6-7-10-25-21-30-28(31-22-25)26-16-18-27(19-17-26)29-20-8-11-24-14-12-23(9-4-2)13-15-24/h8,11,16-19,23-25,28H,3-7,9-10,12-15,20-22H2,1-2H3/b11-8+
InChIKeyGSBBYDHYPMPTPF-DHZHZOJOSA-N
MW428.66 g/mol
LogP7.86
Rot. Bonds12

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

5-hexyl-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane (PubChem CID 19818111) has the molecular formula C28H44O3 and a molecular weight of 428.66 g/mol. Its IUPAC name is 5-hexyl-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane.

Molecular Properties

Compound Name5-hexyl-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane
PubChem CID19818111
Molecular FormulaC28H44O3
Molecular Weight428.66 g/mol
Exact Mass428.33
IUPAC Name5-hexyl-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane
SMILESCCCCCCC1COC(c2ccc(OC/C=C/C3CCC(CCC)CC3)cc2)OC1
InChIInChI=1S/C28H44O3/c1-3-5-6-7-10-25-21-30-28(31-22-25)26-16-18-27(19-17-26)29-20-8-11-24-14-12-23(9-4-2)13-15-24/h8,11,16-19,23-25,28H,3-7,9-10,12-15,20-22H2,1-2H3/b11-8+
InChIKeyGSBBYDHYPMPTPF-DHZHZOJOSA-N
XLogP7.86
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 57.86
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-pentyl-2-[4-[3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane
CID 54201765
2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962
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
4-[(E)-3-(4-heptylcyclohexyl)prop-2-enoxy]benzonitrile
CID 67863615
5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane
CID 12924949
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
5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
CID 70365347
[4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]phenyl] 4-octoxybenzoate
CID 67946240
1-hexyl-4-[(E)-3-(4-propylcyclohexyl)oxyprop-1-enyl]cyclohexane
CID 67864187

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane?
The IUPAC name of 5-hexyl-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane (CID 19818111) is 5-hexyl-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane.
What is the SMILES notation for 5-hexyl-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane?
The canonical SMILES for 5-hexyl-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane is CCCCCCC1COC(c2ccc(OC/C=C/C3CCC(CCC)CC3)cc2)OC1.
What is the InChIKey of 5-hexyl-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane?
The InChIKey is GSBBYDHYPMPTPF-DHZHZOJOSA-N. The full InChI is InChI=1S/C28H44O3/c1-3-5-6-7-10-25-21-30-28(31-22-25)26-16-18-27(19-17-26)29-20-8-11-24-14-12-23(9-4-2)13-15-24/h8,11,16-19,23-25,28H,3-7,9-10,12-15,20-22H2,1-2H3/b11-8+.
What are the key properties of 5-hexyl-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane?
5-hexyl-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane has a molecular weight of 428.66 g/mol, XLogP of 7.86, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane is sourced from PubChem (CID 19818111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).