trans-diethyl (2R,3R)-2-methyl-4-methylidene-3-propanoylcyclopentane-1,1-dicarboxylate

C16H24O5 — CID 15498415

IUPACtrans-diethyl (2R,3R)-2-methyl-4-methylidene-3-propanoylcyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)[C@H](C)[C@H]1C(=O)CC
InChIInChI=1S/C16H24O5/c1-6-12(17)13-10(4)9-16(11(13)5,14(18)20-7-2)15(19)21-8-3/h11,13H,4,6-9H2,1-3,5H3/t11-,13+/m1/s1
InChIKeyBNIFPQKGCBFYQQ-YPMHNXCESA-N
MW296.36 g/mol
LogP2.29
Rot. Bonds6

About trans-diethyl (2R,3R)-2-methyl-4-methylidene-3-propanoylcyclopentane-1,1-dicarboxylate

trans-diethyl (2R,3R)-2-methyl-4-methylidene-3-propanoylcyclopentane-1,1-dicarboxylate (PubChem CID 15498415) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is trans-diethyl (2R,3R)-2-methyl-4-methylidene-3-propanoylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (2R,3R)-2-methyl-4-methylidene-3-propanoylcyclopentane-1,1-dicarboxylate
PubChem CID15498415
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Nametrans-diethyl (2R,3R)-2-methyl-4-methylidene-3-propanoylcyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)[C@H](C)[C@H]1C(=O)CC
InChIInChI=1S/C16H24O5/c1-6-12(17)13-10(4)9-16(11(13)5,14(18)20-7-2)15(19)21-8-3/h11,13H,4,6-9H2,1-3,5H3/t11-,13+/m1/s1
InChIKeyBNIFPQKGCBFYQQ-YPMHNXCESA-N
XLogP2.29
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate
CID 11075059
Tetramethyl 3a-methyl-2-methylene-5-oxo-6a-propyloctahydro-1,3,4,6-pentalenetetracarboxylate
CID 494891
trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate
CID 11011395
cis-diethyl (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11161506
diethyl (1S,5R)-6,7-dimethylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 11173101
diethyl 2-[[(1S,2S)-2-ethenyl-5-oxocyclopentyl]methyl]propanedioate
CID 11208316
triethyl (1R,3aS,6aR)-3-methylidene-1,2,3a,4,6,6a-hexahydropentalene-1,5,5-tricarboxylate
CID 11702816
Diethyl 6-methylidene-7-oxo-1,2,3,3a,5,7a-hexahydroindene-4,4-dicarboxylate
CID 14949844
diethyl (3E)-3-(butylselanylmethylidene)-4-propan-2-ylcyclopentane-1,1-dicarboxylate
CID 15733855
Dimethyl 3-formyl-4-methylidene-3-propan-2-ylcyclopentane-1,1-dicarboxylate
CID 50906548
diethyl (3aR,4Z,9aR)-3-methylidene-3a,6,7,8,9,9a-hexahydro-2H-cyclopenta[8]annulene-1,1-dicarboxylate
CID 101770025
Dimethyl 2-(3-oxocyclopentyl)-2-prop-2-enylpropanedioate
CID 101798003

Frequently Asked Questions

What is the IUPAC name of trans-diethyl (2R,3R)-2-methyl-4-methylidene-3-propanoylcyclopentane-1,1-dicarboxylate?
The IUPAC name of trans-diethyl (2R,3R)-2-methyl-4-methylidene-3-propanoylcyclopentane-1,1-dicarboxylate (CID 15498415) is trans-diethyl (2R,3R)-2-methyl-4-methylidene-3-propanoylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for trans-diethyl (2R,3R)-2-methyl-4-methylidene-3-propanoylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for trans-diethyl (2R,3R)-2-methyl-4-methylidene-3-propanoylcyclopentane-1,1-dicarboxylate is C=C1CC(C(=O)OCC)(C(=O)OCC)[C@H](C)[C@H]1C(=O)CC.
What is the InChIKey of trans-diethyl (2R,3R)-2-methyl-4-methylidene-3-propanoylcyclopentane-1,1-dicarboxylate?
The InChIKey is BNIFPQKGCBFYQQ-YPMHNXCESA-N. The full InChI is InChI=1S/C16H24O5/c1-6-12(17)13-10(4)9-16(11(13)5,14(18)20-7-2)15(19)21-8-3/h11,13H,4,6-9H2,1-3,5H3/t11-,13+/m1/s1.
What are the key properties of trans-diethyl (2R,3R)-2-methyl-4-methylidene-3-propanoylcyclopentane-1,1-dicarboxylate?
trans-diethyl (2R,3R)-2-methyl-4-methylidene-3-propanoylcyclopentane-1,1-dicarboxylate has a molecular weight of 296.36 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-diethyl (2R,3R)-2-methyl-4-methylidene-3-propanoylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 15498415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).