2-(1-propylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione

C13H16O4 — CID 154238387

IUPAC2-(1-propylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione
SMILESCCCC1(C2OC(=O)CC(=O)O2)C=CC=CC1
InChIInChI=1S/C13H16O4/c1-2-6-13(7-4-3-5-8-13)12-16-10(14)9-11(15)17-12/h3-5,7,12H,2,6,8-9H2,1H3
InChIKeyXVDVHNASRODNGP-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.11
Rot. Bonds3

About 2-(1-propylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione

2-(1-propylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione (PubChem CID 154238387) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(1-propylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-(1-propylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione
PubChem CID154238387
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-(1-propylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione
SMILESCCCC1(C2OC(=O)CC(=O)O2)C=CC=CC1
InChIInChI=1S/C13H16O4/c1-2-6-13(7-4-3-5-8-13)12-16-10(14)9-11(15)17-12/h3-5,7,12H,2,6,8-9H2,1H3
InChIKeyXVDVHNASRODNGP-UHFFFAOYSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-propylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2-(1-propylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione (CID 154238387) is 2-(1-propylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-(1-propylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-(1-propylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione is CCCC1(C2OC(=O)CC(=O)O2)C=CC=CC1.
What is the InChIKey of 2-(1-propylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione?
The InChIKey is XVDVHNASRODNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-2-6-13(7-4-3-5-8-13)12-16-10(14)9-11(15)17-12/h3-5,7,12H,2,6,8-9H2,1H3.
What are the key properties of 2-(1-propylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione?
2-(1-propylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione has a molecular weight of 236.27 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 154238387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).