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

C15H22O4 — CID 67745609

IUPAC5-pentyl-2,2-bis(prop-2-enyl)-1,3-dioxane-4,6-dione
SMILESC=CCC1(CC=C)OC(=O)C(CCCCC)C(=O)O1
InChIInChI=1S/C15H22O4/c1-4-7-8-9-12-13(16)18-15(10-5-2,11-6-3)19-14(12)17/h5-6,12H,2-4,7-11H2,1H3
InChIKeyRJFTXXVUIQHQJB-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.13
Rot. Bonds8

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

5-pentyl-2,2-bis(prop-2-enyl)-1,3-dioxane-4,6-dione (PubChem CID 67745609) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 5-pentyl-2,2-bis(prop-2-enyl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-pentyl-2,2-bis(prop-2-enyl)-1,3-dioxane-4,6-dione
PubChem CID67745609
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name5-pentyl-2,2-bis(prop-2-enyl)-1,3-dioxane-4,6-dione
SMILESC=CCC1(CC=C)OC(=O)C(CCCCC)C(=O)O1
InChIInChI=1S/C15H22O4/c1-4-7-8-9-12-13(16)18-15(10-5-2,11-6-3)19-14(12)17/h5-6,12H,2-4,7-11H2,1H3
InChIKeyRJFTXXVUIQHQJB-UHFFFAOYSA-N
XLogP3.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-pentyl-2,2-bis(prop-2-enyl)-1,3-dioxane-4,6-dione?
The IUPAC name of 5-pentyl-2,2-bis(prop-2-enyl)-1,3-dioxane-4,6-dione (CID 67745609) is 5-pentyl-2,2-bis(prop-2-enyl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-pentyl-2,2-bis(prop-2-enyl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-pentyl-2,2-bis(prop-2-enyl)-1,3-dioxane-4,6-dione is C=CCC1(CC=C)OC(=O)C(CCCCC)C(=O)O1.
What is the InChIKey of 5-pentyl-2,2-bis(prop-2-enyl)-1,3-dioxane-4,6-dione?
The InChIKey is RJFTXXVUIQHQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-4-7-8-9-12-13(16)18-15(10-5-2,11-6-3)19-14(12)17/h5-6,12H,2-4,7-11H2,1H3.
What are the key properties of 5-pentyl-2,2-bis(prop-2-enyl)-1,3-dioxane-4,6-dione?
5-pentyl-2,2-bis(prop-2-enyl)-1,3-dioxane-4,6-dione has a molecular weight of 266.34 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-2,2-bis(prop-2-enyl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 67745609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).