2,2-dimethyl-6-[(E)-2-oxopent-3-enyl]-1,3-dioxin-4-one

C11H14O4 — CID 156810654

IUPAC2,2-dimethyl-6-[(E)-2-oxopent-3-enyl]-1,3-dioxin-4-one
SMILESC/C=C/C(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C11H14O4/c1-4-5-8(12)6-9-7-10(13)15-11(2,3)14-9/h4-5,7H,6H2,1-3H3/b5-4+
InChIKeyHXXHZOXIRJZLFQ-SNAWJCMRSA-N
MW210.23 g/mol
LogP1.72
Rot. Bonds3

About 2,2-dimethyl-6-[(E)-2-oxopent-3-enyl]-1,3-dioxin-4-one

2,2-dimethyl-6-[(E)-2-oxopent-3-enyl]-1,3-dioxin-4-one (PubChem CID 156810654) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 2,2-dimethyl-6-[(E)-2-oxopent-3-enyl]-1,3-dioxin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-6-[(E)-2-oxopent-3-enyl]-1,3-dioxin-4-one
PubChem CID156810654
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name2,2-dimethyl-6-[(E)-2-oxopent-3-enyl]-1,3-dioxin-4-one
SMILESC/C=C/C(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C11H14O4/c1-4-5-8(12)6-9-7-10(13)15-11(2,3)14-9/h4-5,7H,6H2,1-3H3/b5-4+
InChIKeyHXXHZOXIRJZLFQ-SNAWJCMRSA-N
XLogP1.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-[(E)-2-oxopent-3-enyl]-1,3-dioxin-4-one?
The IUPAC name of 2,2-dimethyl-6-[(E)-2-oxopent-3-enyl]-1,3-dioxin-4-one (CID 156810654) is 2,2-dimethyl-6-[(E)-2-oxopent-3-enyl]-1,3-dioxin-4-one.
What is the SMILES notation for 2,2-dimethyl-6-[(E)-2-oxopent-3-enyl]-1,3-dioxin-4-one?
The canonical SMILES for 2,2-dimethyl-6-[(E)-2-oxopent-3-enyl]-1,3-dioxin-4-one is C/C=C/C(=O)CC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 2,2-dimethyl-6-[(E)-2-oxopent-3-enyl]-1,3-dioxin-4-one?
The InChIKey is HXXHZOXIRJZLFQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H14O4/c1-4-5-8(12)6-9-7-10(13)15-11(2,3)14-9/h4-5,7H,6H2,1-3H3/b5-4+.
What are the key properties of 2,2-dimethyl-6-[(E)-2-oxopent-3-enyl]-1,3-dioxin-4-one?
2,2-dimethyl-6-[(E)-2-oxopent-3-enyl]-1,3-dioxin-4-one has a molecular weight of 210.23 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[(E)-2-oxopent-3-enyl]-1,3-dioxin-4-one is sourced from PubChem (CID 156810654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).