dimethyl 2-[(1R,2S)-2-ethenylcyclopentyl]propanedioate

C12H18O4 — CID 14562870

IUPACdimethyl 2-[(1R,2S)-2-ethenylcyclopentyl]propanedioate
SMILESC=C[C@@H]1CCC[C@H]1C(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O4/c1-4-8-6-5-7-9(8)10(11(13)15-2)12(14)16-3/h4,8-10H,1,5-7H2,2-3H3/t8-,9-/m1/s1
InChIKeyDKKNDFAJIOIWNE-RKDXNWHRSA-N
MW226.27 g/mol
LogP1.55
Rot. Bonds4

About dimethyl 2-[(1R,2S)-2-ethenylcyclopentyl]propanedioate

dimethyl 2-[(1R,2S)-2-ethenylcyclopentyl]propanedioate (PubChem CID 14562870) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is dimethyl 2-[(1R,2S)-2-ethenylcyclopentyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1R,2S)-2-ethenylcyclopentyl]propanedioate
PubChem CID14562870
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namedimethyl 2-[(1R,2S)-2-ethenylcyclopentyl]propanedioate
SMILESC=C[C@@H]1CCC[C@H]1C(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O4/c1-4-8-6-5-7-9(8)10(11(13)15-2)12(14)16-3/h4,8-10H,1,5-7H2,2-3H3/t8-,9-/m1/s1
InChIKeyDKKNDFAJIOIWNE-RKDXNWHRSA-N
XLogP1.55
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 ≤ 51.55
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

methyl 2-(2-ethenylcyclohexyl)propanoate
CID 141349607
methyl 2-[(1R,2S)-2-ethenylcyclopentyl]-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propanoate
CID 100919296
dimethyl 2-cyclohexylpropanedioate
CID 2793740
methyl 3-oxo-2-[(1S)-3-oxocyclopentyl]hept-6-enoate
CID 101274394
dimethyl 2-[(1R,2R)-2-butylcyclohexyl]propanedioate
CID 15491386
dimethyl 2-[(1S,4R)-4-hydroxycyclohept-2-en-1-yl]propanedioate
CID 11010119
dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-prop-2-enylcyclohexyl]propanedioate
CID 11110260
2-cyclopentyl-3-methoxy-3-oxopropanoic acid
CID 103973424
dimethyl 2-cyclopentyl-3-methylidenebutanedioate
CID 118363596
methyl (3E)-2-cyclobutyl-3-ethenyl-5-nitrohexa-3,5-dienoate
CID 171511200
dimethyl 2-[(1R)-1-cyclohexylprop-2-enyl]propanedioate
CID 102383216
methyl (2S)-2-amino-3-cyclobutylpropanoate;hydrochloride
CID 137346923

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1R,2S)-2-ethenylcyclopentyl]propanedioate?
The IUPAC name of dimethyl 2-[(1R,2S)-2-ethenylcyclopentyl]propanedioate (CID 14562870) is dimethyl 2-[(1R,2S)-2-ethenylcyclopentyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1R,2S)-2-ethenylcyclopentyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1R,2S)-2-ethenylcyclopentyl]propanedioate is C=C[C@@H]1CCC[C@H]1C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(1R,2S)-2-ethenylcyclopentyl]propanedioate?
The InChIKey is DKKNDFAJIOIWNE-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-8-6-5-7-9(8)10(11(13)15-2)12(14)16-3/h4,8-10H,1,5-7H2,2-3H3/t8-,9-/m1/s1.
What are the key properties of dimethyl 2-[(1R,2S)-2-ethenylcyclopentyl]propanedioate?
dimethyl 2-[(1R,2S)-2-ethenylcyclopentyl]propanedioate has a molecular weight of 226.27 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1R,2S)-2-ethenylcyclopentyl]propanedioate is sourced from PubChem (CID 14562870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).