dimethyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]propanedioate

C11H16O6 — CID 15061281

IUPACdimethyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]propanedioate
SMILESCOC(=O)C(=C[C@H]1COC(C)(C)O1)C(=O)OC
InChIInChI=1S/C11H16O6/c1-11(2)16-6-7(17-11)5-8(9(12)14-3)10(13)15-4/h5,7H,6H2,1-4H3/t7-/m0/s1
InChIKeyIUMZIORBHMYPIM-ZETCQYMHSA-N
MW244.24 g/mol
LogP0.41
Rot. Bonds3

About dimethyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]propanedioate

dimethyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]propanedioate (PubChem CID 15061281) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is dimethyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]propanedioate
PubChem CID15061281
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Namedimethyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]propanedioate
SMILESCOC(=O)C(=C[C@H]1COC(C)(C)O1)C(=O)OC
InChIInChI=1S/C11H16O6/c1-11(2)16-6-7(17-11)5-8(9(12)14-3)10(13)15-4/h5,7H,6H2,1-4H3/t7-/m0/s1
InChIKeyIUMZIORBHMYPIM-ZETCQYMHSA-N
XLogP0.41
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]propanedioate?
The IUPAC name of dimethyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]propanedioate (CID 15061281) is dimethyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]propanedioate is COC(=O)C(=C[C@H]1COC(C)(C)O1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]propanedioate?
The InChIKey is IUMZIORBHMYPIM-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H16O6/c1-11(2)16-6-7(17-11)5-8(9(12)14-3)10(13)15-4/h5,7H,6H2,1-4H3/t7-/m0/s1.
What are the key properties of dimethyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]propanedioate?
dimethyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]propanedioate has a molecular weight of 244.24 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]propanedioate is sourced from PubChem (CID 15061281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).