5-(2-cyclohexa-1,5-dien-1-ylacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione

C14H16O5 — CID 134374991

IUPAC5-(2-cyclohexa-1,5-dien-1-ylacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(=O)CC2=CCCC=C2)C(=O)O1
InChIInChI=1S/C14H16O5/c1-14(2)18-12(16)11(13(17)19-14)10(15)8-9-6-4-3-5-7-9/h4,6-7,11H,3,5,8H2,1-2H3
InChIKeyVMDLUQSBDLLCPF-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.67
Rot. Bonds3

About 5-(2-cyclohexa-1,5-dien-1-ylacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione

5-(2-cyclohexa-1,5-dien-1-ylacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 134374991) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 5-(2-cyclohexa-1,5-dien-1-ylacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-(2-cyclohexa-1,5-dien-1-ylacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID134374991
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name5-(2-cyclohexa-1,5-dien-1-ylacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(=O)CC2=CCCC=C2)C(=O)O1
InChIInChI=1S/C14H16O5/c1-14(2)18-12(16)11(13(17)19-14)10(15)8-9-6-4-3-5-7-9/h4,6-7,11H,3,5,8H2,1-2H3
InChIKeyVMDLUQSBDLLCPF-UHFFFAOYSA-N
XLogP1.67
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-(2-cyclohexa-1,5-dien-1-ylacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-(2-cyclohexa-1,5-dien-1-ylacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 134374991) is 5-(2-cyclohexa-1,5-dien-1-ylacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-(2-cyclohexa-1,5-dien-1-ylacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-(2-cyclohexa-1,5-dien-1-ylacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(C(=O)CC2=CCCC=C2)C(=O)O1.
What is the InChIKey of 5-(2-cyclohexa-1,5-dien-1-ylacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is VMDLUQSBDLLCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-14(2)18-12(16)11(13(17)19-14)10(15)8-9-6-4-3-5-7-9/h4,6-7,11H,3,5,8H2,1-2H3.
What are the key properties of 5-(2-cyclohexa-1,5-dien-1-ylacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-(2-cyclohexa-1,5-dien-1-ylacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 264.28 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclohexa-1,5-dien-1-ylacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 134374991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).