trans-dimethyl (3R,4R)-3,4-bis(ethenyl)cyclopentane-1,1-dicarboxylate

C13H18O4 — CID 134900579

IUPACtrans-dimethyl (3R,4R)-3,4-bis(ethenyl)cyclopentane-1,1-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OC)(C(=O)OC)C[C@@H]1C=C
InChIInChI=1S/C13H18O4/c1-5-9-7-13(11(14)16-3,12(15)17-4)8-10(9)6-2/h5-6,9-10H,1-2,7-8H2,3-4H3/t9-,10-/m0/s1
InChIKeyRRJXNGLLKVSDDW-UWVGGRQHSA-N
MW238.28 g/mol
LogP1.72
Rot. Bonds4

About trans-dimethyl (3R,4R)-3,4-bis(ethenyl)cyclopentane-1,1-dicarboxylate

trans-dimethyl (3R,4R)-3,4-bis(ethenyl)cyclopentane-1,1-dicarboxylate (PubChem CID 134900579) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is trans-dimethyl (3R,4R)-3,4-bis(ethenyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (3R,4R)-3,4-bis(ethenyl)cyclopentane-1,1-dicarboxylate
PubChem CID134900579
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nametrans-dimethyl (3R,4R)-3,4-bis(ethenyl)cyclopentane-1,1-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OC)(C(=O)OC)C[C@@H]1C=C
InChIInChI=1S/C13H18O4/c1-5-9-7-13(11(14)16-3,12(15)17-4)8-10(9)6-2/h5-6,9-10H,1-2,7-8H2,3-4H3/t9-,10-/m0/s1
InChIKeyRRJXNGLLKVSDDW-UWVGGRQHSA-N
XLogP1.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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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Related Compounds

Diethyl (1-methylbutyl)allylmalonate
CID 95451
1,1-Cyclopentanedicarboxylic acid, 3-methyl-4-methylene-, diethyl ester
CID 11053770
Diethyl 3-methylene-4-vinylcyclopentane-1,1-dicarboxylate
CID 11776993
Diethyl allyl-2-cyclopenten-1-ylmalonate
CID 15162980
Dimethyl 3-methylene-4-vinyl-1,1-cyclopentanedicarboxylate
CID 10537100
Dimethyl 3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11009242
Propanedioic acid, (1-ethylbutyl)-, dimethyl ester, (R)-
CID 12989961
dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 14120765
Qmaoulsqwrxrej-uhfffaoysa-
CID 15204815
dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 134980504
dimethyl (4Z)-3-ethenyl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
CID 176421935
Diethyl 2-pent-4-enyl-2-prop-2-enylpropanedioate
CID 89661510

Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (3R,4R)-3,4-bis(ethenyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of trans-dimethyl (3R,4R)-3,4-bis(ethenyl)cyclopentane-1,1-dicarboxylate (CID 134900579) is trans-dimethyl (3R,4R)-3,4-bis(ethenyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for trans-dimethyl (3R,4R)-3,4-bis(ethenyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for trans-dimethyl (3R,4R)-3,4-bis(ethenyl)cyclopentane-1,1-dicarboxylate is C=C[C@H]1CC(C(=O)OC)(C(=O)OC)C[C@@H]1C=C.
What is the InChIKey of trans-dimethyl (3R,4R)-3,4-bis(ethenyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is RRJXNGLLKVSDDW-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H18O4/c1-5-9-7-13(11(14)16-3,12(15)17-4)8-10(9)6-2/h5-6,9-10H,1-2,7-8H2,3-4H3/t9-,10-/m0/s1.
What are the key properties of trans-dimethyl (3R,4R)-3,4-bis(ethenyl)cyclopentane-1,1-dicarboxylate?
trans-dimethyl (3R,4R)-3,4-bis(ethenyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dimethyl (3R,4R)-3,4-bis(ethenyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 134900579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).