[5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] hex-3-enoate

C29H42O4 — CID 57243187

IUPAC[5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] hex-3-enoate
SMILESCCC=CCC(=O)OC1COC(c2ccc(C34CCC(CCCCC)(CC3)CC4)cc2)CO1
InChIInChI=1S/C29H42O4/c1-3-5-7-9-26(30)33-27-22-31-25(21-32-27)23-10-12-24(13-11-23)29-18-15-28(16-19-29,17-20-29)14-8-6-4-2/h5,7,10-13,25,27H,3-4,6,8-9,14-22H2,1-2H3
InChIKeyDVLIZROSLNUYRC-UHFFFAOYSA-N
MW454.65 g/mol
LogP7.17
Rot. Bonds10

About [5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] hex-3-enoate

[5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] hex-3-enoate (PubChem CID 57243187) has the molecular formula C29H42O4 and a molecular weight of 454.65 g/mol. Its IUPAC name is [5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] hex-3-enoate.

Molecular Properties

Compound Name[5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] hex-3-enoate
PubChem CID57243187
Molecular FormulaC29H42O4
Molecular Weight454.65 g/mol
Exact Mass454.31
IUPAC Name[5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] hex-3-enoate
SMILESCCC=CCC(=O)OC1COC(c2ccc(C34CCC(CCCCC)(CC3)CC4)cc2)CO1
InChIInChI=1S/C29H42O4/c1-3-5-7-9-26(30)33-27-22-31-25(21-32-27)23-10-12-24(13-11-23)29-18-15-28(16-19-29,17-20-29)14-8-6-4-2/h5,7,10-13,25,27H,3-4,6,8-9,14-22H2,1-2H3
InChIKeyDVLIZROSLNUYRC-UHFFFAOYSA-N
XLogP7.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] hex-3-enoate with MolForge

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Related Compounds

[(2R,5S)-5-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] oct-2-enoate
CID 154375613
(2S,5S)-2-[(E)-hept-2-enoxy]-5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane
CID 86756405
[4-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hex-3-enoate
CID 54413113
(2S,5S)-2-[(E)-but-2-enoxy]-5-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane
CID 86756399
1-heptyl-4-(4-pent-2-enoxyphenyl)bicyclo[2.2.2]octane
CID 54045269
1-(4-hex-3-enoxyphenyl)-4-pentylbicyclo[2.2.2]octane
CID 54323205
4-(4-hexyl-1-bicyclo[2.2.2]octanyl)benzoic acid
CID 12947945
propyl 4-(4-pentyl-1-bicyclo[2.2.2]octanyl)benzoate
CID 70501230
1-(4-methylphenyl)-4-pentylbicyclo[2.2.2]octane
CID 86138928
1-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]-4-pentylbicyclo[2.2.2]octane
CID 21257781
1-heptyl-4-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]bicyclo[2.2.2]octane
CID 21257786
1-pentyl-4-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]bicyclo[2.2.2]octane
CID 70191386

Frequently Asked Questions

What is the IUPAC name of [5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] hex-3-enoate?
The IUPAC name of [5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] hex-3-enoate (CID 57243187) is [5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] hex-3-enoate.
What is the SMILES notation for [5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] hex-3-enoate?
The canonical SMILES for [5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] hex-3-enoate is CCC=CCC(=O)OC1COC(c2ccc(C34CCC(CCCCC)(CC3)CC4)cc2)CO1.
What is the InChIKey of [5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] hex-3-enoate?
The InChIKey is DVLIZROSLNUYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O4/c1-3-5-7-9-26(30)33-27-22-31-25(21-32-27)23-10-12-24(13-11-23)29-18-15-28(16-19-29,17-20-29)14-8-6-4-2/h5,7,10-13,25,27H,3-4,6,8-9,14-22H2,1-2H3.
What are the key properties of [5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] hex-3-enoate?
[5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] hex-3-enoate has a molecular weight of 454.65 g/mol, XLogP of 7.17, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] hex-3-enoate is sourced from PubChem (CID 57243187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).