trans-diethyl (1R,2R)-4-methylidenecyclopentane-1,2-dicarboxylate

C12H18O4 — CID 929224

IUPACtrans-diethyl (1R,2R)-4-methylidenecyclopentane-1,2-dicarboxylate
SMILESC=C1C[C@@H](C(=O)OCC)[C@H](C(=O)OCC)C1
InChIInChI=1S/C12H18O4/c1-4-15-11(13)9-6-8(3)7-10(9)12(14)16-5-2/h9-10H,3-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyVRFHDEASKDWEHW-NXEZZACHSA-N
MW226.27 g/mol
LogP1.70
Rot. Bonds4

About trans-diethyl (1R,2R)-4-methylidenecyclopentane-1,2-dicarboxylate

trans-diethyl (1R,2R)-4-methylidenecyclopentane-1,2-dicarboxylate (PubChem CID 929224) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is trans-diethyl (1R,2R)-4-methylidenecyclopentane-1,2-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (1R,2R)-4-methylidenecyclopentane-1,2-dicarboxylate
PubChem CID929224
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nametrans-diethyl (1R,2R)-4-methylidenecyclopentane-1,2-dicarboxylate
SMILESC=C1C[C@@H](C(=O)OCC)[C@H](C(=O)OCC)C1
InChIInChI=1S/C12H18O4/c1-4-15-11(13)9-6-8(3)7-10(9)12(14)16-5-2/h9-10H,3-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyVRFHDEASKDWEHW-NXEZZACHSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-diethyl (1R,2R)-4-methylidenecyclopentane-1,2-dicarboxylate?
The IUPAC name of trans-diethyl (1R,2R)-4-methylidenecyclopentane-1,2-dicarboxylate (CID 929224) is trans-diethyl (1R,2R)-4-methylidenecyclopentane-1,2-dicarboxylate.
What is the SMILES notation for trans-diethyl (1R,2R)-4-methylidenecyclopentane-1,2-dicarboxylate?
The canonical SMILES for trans-diethyl (1R,2R)-4-methylidenecyclopentane-1,2-dicarboxylate is C=C1C[C@@H](C(=O)OCC)[C@H](C(=O)OCC)C1.
What is the InChIKey of trans-diethyl (1R,2R)-4-methylidenecyclopentane-1,2-dicarboxylate?
The InChIKey is VRFHDEASKDWEHW-NXEZZACHSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-15-11(13)9-6-8(3)7-10(9)12(14)16-5-2/h9-10H,3-7H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of trans-diethyl (1R,2R)-4-methylidenecyclopentane-1,2-dicarboxylate?
trans-diethyl (1R,2R)-4-methylidenecyclopentane-1,2-dicarboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-diethyl (1R,2R)-4-methylidenecyclopentane-1,2-dicarboxylate is sourced from PubChem (CID 929224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).