dimethyl (3E)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate

C16H22O6 — CID 135068713

IUPACdimethyl (3E)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)C/C1=C\[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H22O6/c1-10-7-16(13(17)19-4,14(18)20-5)8-11(10)6-12-9-21-15(2,3)22-12/h6,12H,1,7-9H2,2-5H3/b11-6+/t12-/m0/s1
InChIKeyIEBRPCLCHPJPRC-BCMYLCSRSA-N
MW310.35 g/mol
LogP1.75
Rot. Bonds3

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

dimethyl (3E)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate (PubChem CID 135068713) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is dimethyl (3E)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3E)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate
PubChem CID135068713
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Namedimethyl (3E)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)C/C1=C\[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H22O6/c1-10-7-16(13(17)19-4,14(18)20-5)8-11(10)6-12-9-21-15(2,3)22-12/h6,12H,1,7-9H2,2-5H3/b11-6+/t12-/m0/s1
InChIKeyIEBRPCLCHPJPRC-BCMYLCSRSA-N
XLogP1.75
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (3Z)-3-(2-acetyloxyethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate
CID 21587833
dimethyl (3E)-3-(2-acetyloxyethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate
CID 10826732
dimethyl 2-[(2E,4Z)-5-[(1R,2R)-3,3-dimethoxy-2-methoxycarbonylcyclopentyl]penta-2,4-dienyl]-2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate
CID 11071724
dimethyl 2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate
CID 11087890
dimethyl 2-[(2Z,4E,6S,7S,10Z)-11-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methoxy-2,6,10-trimethylundeca-2,4,10-trienyl]propanedioate
CID 23242502
diethyl (3Z)-3-(2-methoxy-6-methylidenecyclohexylidene)-4-methylidenecyclopentane-1,1-dicarboxylate
CID 177422828

Frequently Asked Questions

What is the IUPAC name of dimethyl (3E)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (3E)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate (CID 135068713) is dimethyl (3E)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3E)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3E)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate is C=C1CC(C(=O)OC)(C(=O)OC)C/C1=C\[C@H]1COC(C)(C)O1.
What is the InChIKey of dimethyl (3E)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate?
The InChIKey is IEBRPCLCHPJPRC-BCMYLCSRSA-N. The full InChI is InChI=1S/C16H22O6/c1-10-7-16(13(17)19-4,14(18)20-5)8-11(10)6-12-9-21-15(2,3)22-12/h6,12H,1,7-9H2,2-5H3/b11-6+/t12-/m0/s1.
What are the key properties of dimethyl (3E)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate?
dimethyl (3E)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate has a molecular weight of 310.35 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3E)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 135068713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).