5-butylidene-2,2-dimethyl-1,3-dioxane-4,6-dione

C10H14O4 — CID 14245809

IUPAC5-butylidene-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C10H14O4/c1-4-5-6-7-8(11)13-10(2,3)14-9(7)12/h6H,4-5H2,1-3H3
InChIKeyADLJLXZMIIKBEK-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.55
Rot. Bonds2

About 5-butylidene-2,2-dimethyl-1,3-dioxane-4,6-dione

5-butylidene-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 14245809) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 5-butylidene-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-butylidene-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID14245809
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name5-butylidene-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C10H14O4/c1-4-5-6-7-8(11)13-10(2,3)14-9(7)12/h6H,4-5H2,1-3H3
InChIKeyADLJLXZMIIKBEK-UHFFFAOYSA-N
XLogP1.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'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 5-butylidene-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-butylidene-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 14245809) is 5-butylidene-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-butylidene-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-butylidene-2,2-dimethyl-1,3-dioxane-4,6-dione is CCCC=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-butylidene-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is ADLJLXZMIIKBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-4-5-6-7-8(11)13-10(2,3)14-9(7)12/h6H,4-5H2,1-3H3.
What are the key properties of 5-butylidene-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-butylidene-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 198.22 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylidene-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 14245809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).