2,2-dimethyl-5-(4-methylpent-3-en-2-ylidene)-1,3-dioxane-4,6-dione

C12H16O4 — CID 54302564

IUPAC2,2-dimethyl-5-(4-methylpent-3-en-2-ylidene)-1,3-dioxane-4,6-dione
SMILESCC(C)=CC(C)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C12H16O4/c1-7(2)6-8(3)9-10(13)15-12(4,5)16-11(9)14/h6H,1-5H3
InChIKeySFGXQBOSJFRWRU-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.11
Rot. Bonds1

About 2,2-dimethyl-5-(4-methylpent-3-en-2-ylidene)-1,3-dioxane-4,6-dione

2,2-dimethyl-5-(4-methylpent-3-en-2-ylidene)-1,3-dioxane-4,6-dione (PubChem CID 54302564) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2,2-dimethyl-5-(4-methylpent-3-en-2-ylidene)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-(4-methylpent-3-en-2-ylidene)-1,3-dioxane-4,6-dione
PubChem CID54302564
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2,2-dimethyl-5-(4-methylpent-3-en-2-ylidene)-1,3-dioxane-4,6-dione
SMILESCC(C)=CC(C)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C12H16O4/c1-7(2)6-8(3)9-10(13)15-12(4,5)16-11(9)14/h6H,1-5H3
InChIKeySFGXQBOSJFRWRU-UHFFFAOYSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(4-methylpent-3-en-2-ylidene)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-(4-methylpent-3-en-2-ylidene)-1,3-dioxane-4,6-dione (CID 54302564) is 2,2-dimethyl-5-(4-methylpent-3-en-2-ylidene)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-(4-methylpent-3-en-2-ylidene)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-(4-methylpent-3-en-2-ylidene)-1,3-dioxane-4,6-dione is CC(C)=CC(C)=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-(4-methylpent-3-en-2-ylidene)-1,3-dioxane-4,6-dione?
The InChIKey is SFGXQBOSJFRWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-7(2)6-8(3)9-10(13)15-12(4,5)16-11(9)14/h6H,1-5H3.
What are the key properties of 2,2-dimethyl-5-(4-methylpent-3-en-2-ylidene)-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-(4-methylpent-3-en-2-ylidene)-1,3-dioxane-4,6-dione has a molecular weight of 224.26 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(4-methylpent-3-en-2-ylidene)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 54302564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).