2,2-dimethyl-5-(2-oxopropylidene)-1,3-dioxolan-4-one

C8H10O4 — CID 74058879

IUPAC2,2-dimethyl-5-(2-oxopropylidene)-1,3-dioxolan-4-one
SMILESCC(=O)C=C1OC(C)(C)OC1=O
InChIInChI=1S/C8H10O4/c1-5(9)4-6-7(10)12-8(2,3)11-6/h4H,1-3H3
InChIKeyWFRQWIAOEPULQX-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.77
Rot. Bonds1

About 2,2-dimethyl-5-(2-oxopropylidene)-1,3-dioxolan-4-one

2,2-dimethyl-5-(2-oxopropylidene)-1,3-dioxolan-4-one (PubChem CID 74058879) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 2,2-dimethyl-5-(2-oxopropylidene)-1,3-dioxolan-4-one.

Molecular Properties

Compound Name2,2-dimethyl-5-(2-oxopropylidene)-1,3-dioxolan-4-one
PubChem CID74058879
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name2,2-dimethyl-5-(2-oxopropylidene)-1,3-dioxolan-4-one
SMILESCC(=O)C=C1OC(C)(C)OC1=O
InChIInChI=1S/C8H10O4/c1-5(9)4-6-7(10)12-8(2,3)11-6/h4H,1-3H3
InChIKeyWFRQWIAOEPULQX-UHFFFAOYSA-N
XLogP0.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.77
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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Related Compounds

Diethyl 4-oxopyran-2,6-dicarboxylate
CID 316274
dimethyl 4-oxo-4H-pyran-2,6-dicarboxylate
CID 830685
1,4-Dioxaspiro[4.5]deca-6,9-diene-2,8-dione
CID 339357
1,4-Dioxaspiro[4.5]deca-6,9-dien-8-one, 7-methoxy-
CID 556647
(3,4-Diethoxy-2-methyl-5-oxofuran-2-yl) acetate
CID 10014692
Qlgkdnakgubftf-uhfffaoysa-
CID 13153938
Methyl 2-(acetyloxy)hex-2-enoate
CID 57322991
ethyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)-2-oxopropanoate
CID 67235684
Ethyl 2-(acetyloxy)-4-oxopent-2-enoate
CID 71406766
methyl (2Z)-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-ylidene)acetate
CID 14910323
methyl (3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate
CID 10821882
(5Z)-3,4-dimethoxy-5-(2-oxopropylidene)furan-2-one
CID 12180196

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(2-oxopropylidene)-1,3-dioxolan-4-one?
The IUPAC name of 2,2-dimethyl-5-(2-oxopropylidene)-1,3-dioxolan-4-one (CID 74058879) is 2,2-dimethyl-5-(2-oxopropylidene)-1,3-dioxolan-4-one.
What is the SMILES notation for 2,2-dimethyl-5-(2-oxopropylidene)-1,3-dioxolan-4-one?
The canonical SMILES for 2,2-dimethyl-5-(2-oxopropylidene)-1,3-dioxolan-4-one is CC(=O)C=C1OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-(2-oxopropylidene)-1,3-dioxolan-4-one?
The InChIKey is WFRQWIAOEPULQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-5(9)4-6-7(10)12-8(2,3)11-6/h4H,1-3H3.
What are the key properties of 2,2-dimethyl-5-(2-oxopropylidene)-1,3-dioxolan-4-one?
2,2-dimethyl-5-(2-oxopropylidene)-1,3-dioxolan-4-one has a molecular weight of 170.16 g/mol, XLogP of 0.77, 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-(2-oxopropylidene)-1,3-dioxolan-4-one is sourced from PubChem (CID 74058879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).