1-(2,2-dimethyl-1,3-dioxolan-4-yl)butane-1,3-dione

C9H14O4 — CID 59684842

IUPAC1-(2,2-dimethyl-1,3-dioxolan-4-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)C1COC(C)(C)O1
InChIInChI=1S/C9H14O4/c1-6(10)4-7(11)8-5-12-9(2,3)13-8/h8H,4-5H2,1-3H3
InChIKeyAQTQSIZJNVDFKO-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.69
Rot. Bonds3

About 1-(2,2-dimethyl-1,3-dioxolan-4-yl)butane-1,3-dione

1-(2,2-dimethyl-1,3-dioxolan-4-yl)butane-1,3-dione (PubChem CID 59684842) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 1-(2,2-dimethyl-1,3-dioxolan-4-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(2,2-dimethyl-1,3-dioxolan-4-yl)butane-1,3-dione
PubChem CID59684842
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name1-(2,2-dimethyl-1,3-dioxolan-4-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)C1COC(C)(C)O1
InChIInChI=1S/C9H14O4/c1-6(10)4-7(11)8-5-12-9(2,3)13-8/h8H,4-5H2,1-3H3
InChIKeyAQTQSIZJNVDFKO-UHFFFAOYSA-N
XLogP0.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.69
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 1-(2,2-dimethyl-1,3-dioxolan-4-yl)butane-1,3-dione?
The IUPAC name of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)butane-1,3-dione (CID 59684842) is 1-(2,2-dimethyl-1,3-dioxolan-4-yl)butane-1,3-dione.
What is the SMILES notation for 1-(2,2-dimethyl-1,3-dioxolan-4-yl)butane-1,3-dione?
The canonical SMILES for 1-(2,2-dimethyl-1,3-dioxolan-4-yl)butane-1,3-dione is CC(=O)CC(=O)C1COC(C)(C)O1.
What is the InChIKey of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)butane-1,3-dione?
The InChIKey is AQTQSIZJNVDFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-6(10)4-7(11)8-5-12-9(2,3)13-8/h8H,4-5H2,1-3H3.
What are the key properties of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)butane-1,3-dione?
1-(2,2-dimethyl-1,3-dioxolan-4-yl)butane-1,3-dione has a molecular weight of 186.21 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-1,3-dioxolan-4-yl)butane-1,3-dione is sourced from PubChem (CID 59684842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).