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

C13H16O4 — CID 154267374

IUPAC2-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione
SMILESCC(C)C1(C2OC(=O)CC(=O)O2)C=CC=CC1
InChIInChI=1S/C13H16O4/c1-9(2)13(6-4-3-5-7-13)12-16-10(14)8-11(15)17-12/h3-6,9,12H,7-8H2,1-2H3
InChIKeyPKEBOHNRLNPMDN-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.96
Rot. Bonds2

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

2-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione (PubChem CID 154267374) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione
PubChem CID154267374
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione
SMILESCC(C)C1(C2OC(=O)CC(=O)O2)C=CC=CC1
InChIInChI=1S/C13H16O4/c1-9(2)13(6-4-3-5-7-13)12-16-10(14)8-11(15)17-12/h3-6,9,12H,7-8H2,1-2H3
InChIKeyPKEBOHNRLNPMDN-UHFFFAOYSA-N
XLogP1.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.96
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-propan-2-ylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione (CID 154267374) is 2-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione is CC(C)C1(C2OC(=O)CC(=O)O2)C=CC=CC1.
What is the InChIKey of 2-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione?
The InChIKey is PKEBOHNRLNPMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(2)13(6-4-3-5-7-13)12-16-10(14)8-11(15)17-12/h3-6,9,12H,7-8H2,1-2H3.
What are the key properties of 2-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione?
2-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione has a molecular weight of 236.27 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 154267374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).