3,6-bis(hept-6-enyl)-1,4-dioxane-2,5-dione

C18H28O4 — CID 67006305

IUPAC3,6-bis(hept-6-enyl)-1,4-dioxane-2,5-dione
SMILESC=CCCCCCC1OC(=O)C(CCCCCC=C)OC1=O
InChIInChI=1S/C18H28O4/c1-3-5-7-9-11-13-15-17(19)22-16(18(20)21-15)14-12-10-8-6-4-2/h3-4,15-16H,1-2,5-14H2
InChIKeyNTOWVSOYXXRJPM-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.10
Rot. Bonds12

About 3,6-bis(hept-6-enyl)-1,4-dioxane-2,5-dione

3,6-bis(hept-6-enyl)-1,4-dioxane-2,5-dione (PubChem CID 67006305) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 3,6-bis(hept-6-enyl)-1,4-dioxane-2,5-dione.

Molecular Properties

Compound Name3,6-bis(hept-6-enyl)-1,4-dioxane-2,5-dione
PubChem CID67006305
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name3,6-bis(hept-6-enyl)-1,4-dioxane-2,5-dione
SMILESC=CCCCCCC1OC(=O)C(CCCCCC=C)OC1=O
InChIInChI=1S/C18H28O4/c1-3-5-7-9-11-13-15-17(19)22-16(18(20)21-15)14-12-10-8-6-4-2/h3-4,15-16H,1-2,5-14H2
InChIKeyNTOWVSOYXXRJPM-UHFFFAOYSA-N
XLogP4.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.10
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(hept-6-enyl)-1,4-dioxane-2,5-dione?
The IUPAC name of 3,6-bis(hept-6-enyl)-1,4-dioxane-2,5-dione (CID 67006305) is 3,6-bis(hept-6-enyl)-1,4-dioxane-2,5-dione.
What is the SMILES notation for 3,6-bis(hept-6-enyl)-1,4-dioxane-2,5-dione?
The canonical SMILES for 3,6-bis(hept-6-enyl)-1,4-dioxane-2,5-dione is C=CCCCCCC1OC(=O)C(CCCCCC=C)OC1=O.
What is the InChIKey of 3,6-bis(hept-6-enyl)-1,4-dioxane-2,5-dione?
The InChIKey is NTOWVSOYXXRJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-3-5-7-9-11-13-15-17(19)22-16(18(20)21-15)14-12-10-8-6-4-2/h3-4,15-16H,1-2,5-14H2.
What are the key properties of 3,6-bis(hept-6-enyl)-1,4-dioxane-2,5-dione?
3,6-bis(hept-6-enyl)-1,4-dioxane-2,5-dione has a molecular weight of 308.42 g/mol, XLogP of 4.10, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(hept-6-enyl)-1,4-dioxane-2,5-dione is sourced from PubChem (CID 67006305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).