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

C14H20O4 — CID 68862113

IUPAC3,6-bis(pent-4-enyl)-1,4-dioxane-2,5-dione
SMILESC=CCCCC1OC(=O)C(CCCC=C)OC1=O
InChIInChI=1S/C14H20O4/c1-3-5-7-9-11-13(15)18-12(14(16)17-11)10-8-6-4-2/h3-4,11-12H,1-2,5-10H2
InChIKeyRYELWDPAPGHQMN-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.54
Rot. Bonds8

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

3,6-bis(pent-4-enyl)-1,4-dioxane-2,5-dione (PubChem CID 68862113) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3,6-bis(pent-4-enyl)-1,4-dioxane-2,5-dione.

Molecular Properties

Compound Name3,6-bis(pent-4-enyl)-1,4-dioxane-2,5-dione
PubChem CID68862113
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name3,6-bis(pent-4-enyl)-1,4-dioxane-2,5-dione
SMILESC=CCCCC1OC(=O)C(CCCC=C)OC1=O
InChIInChI=1S/C14H20O4/c1-3-5-7-9-11-13(15)18-12(14(16)17-11)10-8-6-4-2/h3-4,11-12H,1-2,5-10H2
InChIKeyRYELWDPAPGHQMN-UHFFFAOYSA-N
XLogP2.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.54
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(pent-4-enyl)-1,4-dioxane-2,5-dione?
The IUPAC name of 3,6-bis(pent-4-enyl)-1,4-dioxane-2,5-dione (CID 68862113) is 3,6-bis(pent-4-enyl)-1,4-dioxane-2,5-dione.
What is the SMILES notation for 3,6-bis(pent-4-enyl)-1,4-dioxane-2,5-dione?
The canonical SMILES for 3,6-bis(pent-4-enyl)-1,4-dioxane-2,5-dione is C=CCCCC1OC(=O)C(CCCC=C)OC1=O.
What is the InChIKey of 3,6-bis(pent-4-enyl)-1,4-dioxane-2,5-dione?
The InChIKey is RYELWDPAPGHQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-3-5-7-9-11-13(15)18-12(14(16)17-11)10-8-6-4-2/h3-4,11-12H,1-2,5-10H2.
What are the key properties of 3,6-bis(pent-4-enyl)-1,4-dioxane-2,5-dione?
3,6-bis(pent-4-enyl)-1,4-dioxane-2,5-dione has a molecular weight of 252.31 g/mol, XLogP of 2.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(pent-4-enyl)-1,4-dioxane-2,5-dione is sourced from PubChem (CID 68862113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).