trans-dimethyl (2R,3R)-3-ethenyl-2-methyl-4-methylidenecyclopentane-1,1-dicarboxylate

C13H18O4 — CID 11957932

IUPACtrans-dimethyl (2R,3R)-3-ethenyl-2-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C[C@H]1C(=C)CC(C(=O)OC)(C(=O)OC)[C@@H]1C
InChIInChI=1S/C13H18O4/c1-6-10-8(2)7-13(9(10)3,11(14)16-4)12(15)17-5/h6,9-10H,1-2,7H2,3-5H3/t9-,10+/m1/s1
InChIKeyBHJNMFPVAPQATQ-ZJUUUORDSA-N
MW238.28 g/mol
LogP1.72
Rot. Bonds3

About trans-dimethyl (2R,3R)-3-ethenyl-2-methyl-4-methylidenecyclopentane-1,1-dicarboxylate

trans-dimethyl (2R,3R)-3-ethenyl-2-methyl-4-methylidenecyclopentane-1,1-dicarboxylate (PubChem CID 11957932) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is trans-dimethyl (2R,3R)-3-ethenyl-2-methyl-4-methylidenecyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (2R,3R)-3-ethenyl-2-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
PubChem CID11957932
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nametrans-dimethyl (2R,3R)-3-ethenyl-2-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C[C@H]1C(=C)CC(C(=O)OC)(C(=O)OC)[C@@H]1C
InChIInChI=1S/C13H18O4/c1-6-10-8(2)7-13(9(10)3,11(14)16-4)12(15)17-5/h6,9-10H,1-2,7H2,3-5H3/t9-,10+/m1/s1
InChIKeyBHJNMFPVAPQATQ-ZJUUUORDSA-N
XLogP1.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (2R,3R)-3-ethenyl-2-methyl-4-methylidenecyclopentane-1,1-dicarboxylate?
The IUPAC name of trans-dimethyl (2R,3R)-3-ethenyl-2-methyl-4-methylidenecyclopentane-1,1-dicarboxylate (CID 11957932) is trans-dimethyl (2R,3R)-3-ethenyl-2-methyl-4-methylidenecyclopentane-1,1-dicarboxylate.
What is the SMILES notation for trans-dimethyl (2R,3R)-3-ethenyl-2-methyl-4-methylidenecyclopentane-1,1-dicarboxylate?
The canonical SMILES for trans-dimethyl (2R,3R)-3-ethenyl-2-methyl-4-methylidenecyclopentane-1,1-dicarboxylate is C=C[C@H]1C(=C)CC(C(=O)OC)(C(=O)OC)[C@@H]1C.
What is the InChIKey of trans-dimethyl (2R,3R)-3-ethenyl-2-methyl-4-methylidenecyclopentane-1,1-dicarboxylate?
The InChIKey is BHJNMFPVAPQATQ-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H18O4/c1-6-10-8(2)7-13(9(10)3,11(14)16-4)12(15)17-5/h6,9-10H,1-2,7H2,3-5H3/t9-,10+/m1/s1.
What are the key properties of trans-dimethyl (2R,3R)-3-ethenyl-2-methyl-4-methylidenecyclopentane-1,1-dicarboxylate?
trans-dimethyl (2R,3R)-3-ethenyl-2-methyl-4-methylidenecyclopentane-1,1-dicarboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dimethyl (2R,3R)-3-ethenyl-2-methyl-4-methylidenecyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 11957932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).