2,3,5,6-tetraethyl-2,3-bis(pent-4-enyl)-1,4-dioxane

C22H40O2 — CID 150452988

IUPAC2,3,5,6-tetraethyl-2,3-bis(pent-4-enyl)-1,4-dioxane
SMILESC=CCCCC1(CC)OC(CC)C(CC)OC1(CC)CCCC=C
InChIInChI=1S/C22H40O2/c1-7-13-15-17-21(11-5)22(12-6,18-16-14-8-2)24-20(10-4)19(9-3)23-21/h7-8,19-20H,1-2,9-18H2,3-6H3
InChIKeyHOEXACALRNOGOV-UHFFFAOYSA-N
MW336.56 g/mol
LogP6.60
Rot. Bonds12

About 2,3,5,6-tetraethyl-2,3-bis(pent-4-enyl)-1,4-dioxane

2,3,5,6-tetraethyl-2,3-bis(pent-4-enyl)-1,4-dioxane (PubChem CID 150452988) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is 2,3,5,6-tetraethyl-2,3-bis(pent-4-enyl)-1,4-dioxane.

Molecular Properties

Compound Name2,3,5,6-tetraethyl-2,3-bis(pent-4-enyl)-1,4-dioxane
PubChem CID150452988
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Name2,3,5,6-tetraethyl-2,3-bis(pent-4-enyl)-1,4-dioxane
SMILESC=CCCCC1(CC)OC(CC)C(CC)OC1(CC)CCCC=C
InChIInChI=1S/C22H40O2/c1-7-13-15-17-21(11-5)22(12-6,18-16-14-8-2)24-20(10-4)19(9-3)23-21/h7-8,19-20H,1-2,9-18H2,3-6H3
InChIKeyHOEXACALRNOGOV-UHFFFAOYSA-N
XLogP6.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetraethyl-2,3-bis(pent-4-enyl)-1,4-dioxane?
The IUPAC name of 2,3,5,6-tetraethyl-2,3-bis(pent-4-enyl)-1,4-dioxane (CID 150452988) is 2,3,5,6-tetraethyl-2,3-bis(pent-4-enyl)-1,4-dioxane.
What is the SMILES notation for 2,3,5,6-tetraethyl-2,3-bis(pent-4-enyl)-1,4-dioxane?
The canonical SMILES for 2,3,5,6-tetraethyl-2,3-bis(pent-4-enyl)-1,4-dioxane is C=CCCCC1(CC)OC(CC)C(CC)OC1(CC)CCCC=C.
What is the InChIKey of 2,3,5,6-tetraethyl-2,3-bis(pent-4-enyl)-1,4-dioxane?
The InChIKey is HOEXACALRNOGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O2/c1-7-13-15-17-21(11-5)22(12-6,18-16-14-8-2)24-20(10-4)19(9-3)23-21/h7-8,19-20H,1-2,9-18H2,3-6H3.
What are the key properties of 2,3,5,6-tetraethyl-2,3-bis(pent-4-enyl)-1,4-dioxane?
2,3,5,6-tetraethyl-2,3-bis(pent-4-enyl)-1,4-dioxane has a molecular weight of 336.56 g/mol, XLogP of 6.60, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetraethyl-2,3-bis(pent-4-enyl)-1,4-dioxane is sourced from PubChem (CID 150452988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).