2,2-dimethyl-6-oxo-5-prop-2-enyl-1,3-dioxin-4-olate

C9H11O4- — CID 101130250

IUPAC2,2-dimethyl-6-oxo-5-prop-2-enyl-1,3-dioxin-4-olate
SMILESC=CCC1=C([O-])OC(C)(C)OC1=O
InChIInChI=1S/C9H12O4/c1-4-5-6-7(10)12-9(2,3)13-8(6)11/h4,10H,1,5H2,2-3H3/p-1
InChIKeyWPFXSWNVDIXYLC-UHFFFAOYSA-M
MW183.18 g/mol
LogP0.44
Rot. Bonds2

About 2,2-dimethyl-6-oxo-5-prop-2-enyl-1,3-dioxin-4-olate

2,2-dimethyl-6-oxo-5-prop-2-enyl-1,3-dioxin-4-olate (PubChem CID 101130250) has the molecular formula C9H11O4- and a molecular weight of 183.18 g/mol. Its IUPAC name is 2,2-dimethyl-6-oxo-5-prop-2-enyl-1,3-dioxin-4-olate.

Molecular Properties

Compound Name2,2-dimethyl-6-oxo-5-prop-2-enyl-1,3-dioxin-4-olate
PubChem CID101130250
Molecular FormulaC9H11O4-
Molecular Weight183.18 g/mol
Exact Mass183.07
IUPAC Name2,2-dimethyl-6-oxo-5-prop-2-enyl-1,3-dioxin-4-olate
SMILESC=CCC1=C([O-])OC(C)(C)OC1=O
InChIInChI=1S/C9H12O4/c1-4-5-6-7(10)12-9(2,3)13-8(6)11/h4,10H,1,5H2,2-3H3/p-1
InChIKeyWPFXSWNVDIXYLC-UHFFFAOYSA-M
XLogP0.44
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.18
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-Dimethyl-5-(3-methylbut-2-enyl)-6-oxo-1,3-dioxin-4-olate
CID 101130253
(1E)-1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate
CID 134864088
(2-Methyl-3,4-dihydropyran-2-yl) 2-methylprop-2-enoate
CID 67928178
2-Methylidenepent-4-enoyloxycarbonyl 2-methylidenepent-4-enoate
CID 87191517
1,1-Di(prop-2-enoyloxy)propyl 2-methylidenebutanoate
CID 140582368
2-Acetyloxybut-3-en-2-yl 2-methylprop-2-enoate
CID 141025654
2-Prop-2-enoyloxybut-3-en-2-yl 2-methylprop-2-enoate
CID 164578263
6-Hydroxy-2,2-dimethyl-5-prop-2-enyl-1,3-dioxin-4-one
CID 12015481
6-Hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-dioxin-4-one
CID 12015485
(1Z)-1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate
CID 15204812
2,2,6-Trimethyl-5-prop-2-enyl-1,3-dioxin-4-one
CID 15536939
Sodium 1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate
CID 23691546

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-oxo-5-prop-2-enyl-1,3-dioxin-4-olate?
The IUPAC name of 2,2-dimethyl-6-oxo-5-prop-2-enyl-1,3-dioxin-4-olate (CID 101130250) is 2,2-dimethyl-6-oxo-5-prop-2-enyl-1,3-dioxin-4-olate.
What is the SMILES notation for 2,2-dimethyl-6-oxo-5-prop-2-enyl-1,3-dioxin-4-olate?
The canonical SMILES for 2,2-dimethyl-6-oxo-5-prop-2-enyl-1,3-dioxin-4-olate is C=CCC1=C([O-])OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-6-oxo-5-prop-2-enyl-1,3-dioxin-4-olate?
The InChIKey is WPFXSWNVDIXYLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O4/c1-4-5-6-7(10)12-9(2,3)13-8(6)11/h4,10H,1,5H2,2-3H3/p-1.
What are the key properties of 2,2-dimethyl-6-oxo-5-prop-2-enyl-1,3-dioxin-4-olate?
2,2-dimethyl-6-oxo-5-prop-2-enyl-1,3-dioxin-4-olate has a molecular weight of 183.18 g/mol, XLogP of 0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-oxo-5-prop-2-enyl-1,3-dioxin-4-olate is sourced from PubChem (CID 101130250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).