ethyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)-2-oxopropanoate

C10H14O5 — CID 67235684

IUPACethyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)-2-oxopropanoate
SMILESCCOC(=O)C(=O)/C=C1\COC(C)(C)O1
InChIInChI=1S/C10H14O5/c1-4-13-9(12)8(11)5-7-6-14-10(2,3)15-7/h5H,4,6H2,1-3H3/b7-5+
InChIKeyNSTRXMLJJLAOEL-FNORWQNLSA-N
MW214.22 g/mol
LogP0.79
Rot. Bonds3

About ethyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)-2-oxopropanoate

ethyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)-2-oxopropanoate (PubChem CID 67235684) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is ethyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)-2-oxopropanoate.

Molecular Properties

Compound Nameethyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)-2-oxopropanoate
PubChem CID67235684
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Nameethyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)-2-oxopropanoate
SMILESCCOC(=O)C(=O)/C=C1\COC(C)(C)O1
InChIInChI=1S/C10H14O5/c1-4-13-9(12)8(11)5-7-6-14-10(2,3)15-7/h5H,4,6H2,1-3H3/b7-5+
InChIKeyNSTRXMLJJLAOEL-FNORWQNLSA-N
XLogP0.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Di-O-acetylkojic acid
CID 96492
1,4-Dioxaspiro[4.5]deca-6,9-dien-8-one, 7-methoxy-
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(3,4-Diethoxy-2-methyl-5-oxofuran-2-yl) acetate
CID 10014692
Qlgkdnakgubftf-uhfffaoysa-
CID 13153938
Ethyl 2-methyl-5-oxo-4-prop-2-enoxyfuran-2-carboxylate
CID 101842016
[(5S)-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]dec-7-en-7-yl] acetate
CID 11637310
methyl (3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate
CID 10821882
ethyl 2,2-dimethoxy-3-methyl-3H-furan-5-carboxylate
CID 13153939
Methyl 2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate
CID 85279964
5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-3(2h)-furanone
CID 129719959
4,5-Diacetoxy-4,5-dihydrofurfural
CID 129783936
methyl (3aS,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate
CID 134858037

Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)-2-oxopropanoate?
The IUPAC name of ethyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)-2-oxopropanoate (CID 67235684) is ethyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)-2-oxopropanoate.
What is the SMILES notation for ethyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)-2-oxopropanoate?
The canonical SMILES for ethyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)-2-oxopropanoate is CCOC(=O)C(=O)/C=C1\COC(C)(C)O1.
What is the InChIKey of ethyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)-2-oxopropanoate?
The InChIKey is NSTRXMLJJLAOEL-FNORWQNLSA-N. The full InChI is InChI=1S/C10H14O5/c1-4-13-9(12)8(11)5-7-6-14-10(2,3)15-7/h5H,4,6H2,1-3H3/b7-5+.
What are the key properties of ethyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)-2-oxopropanoate?
ethyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)-2-oxopropanoate has a molecular weight of 214.22 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)-2-oxopropanoate is sourced from PubChem (CID 67235684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).