dimethyl (3R)-3-(2-hydroxypropan-2-yl)-4-methylidenecyclopentane-1,1-dicarboxylate

C13H20O5 — CID 135054985

IUPACdimethyl (3R)-3-(2-hydroxypropan-2-yl)-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)C[C@H]1C(C)(C)O
InChIInChI=1S/C13H20O5/c1-8-6-13(10(14)17-4,11(15)18-5)7-9(8)12(2,3)16/h9,16H,1,6-7H2,2-5H3/t9-/m1/s1
InChIKeyYZTHGIHSJQYOEE-SECBINFHSA-N
MW256.30 g/mol
LogP1.06
Rot. Bonds3

About dimethyl (3R)-3-(2-hydroxypropan-2-yl)-4-methylidenecyclopentane-1,1-dicarboxylate

dimethyl (3R)-3-(2-hydroxypropan-2-yl)-4-methylidenecyclopentane-1,1-dicarboxylate (PubChem CID 135054985) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is dimethyl (3R)-3-(2-hydroxypropan-2-yl)-4-methylidenecyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R)-3-(2-hydroxypropan-2-yl)-4-methylidenecyclopentane-1,1-dicarboxylate
PubChem CID135054985
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namedimethyl (3R)-3-(2-hydroxypropan-2-yl)-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)C[C@H]1C(C)(C)O
InChIInChI=1S/C13H20O5/c1-8-6-13(10(14)17-4,11(15)18-5)7-9(8)12(2,3)16/h9,16H,1,6-7H2,2-5H3/t9-/m1/s1
InChIKeyYZTHGIHSJQYOEE-SECBINFHSA-N
XLogP1.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.06
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of dimethyl (3R)-3-(2-hydroxypropan-2-yl)-4-methylidenecyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (3R)-3-(2-hydroxypropan-2-yl)-4-methylidenecyclopentane-1,1-dicarboxylate (CID 135054985) is dimethyl (3R)-3-(2-hydroxypropan-2-yl)-4-methylidenecyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3R)-3-(2-hydroxypropan-2-yl)-4-methylidenecyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3R)-3-(2-hydroxypropan-2-yl)-4-methylidenecyclopentane-1,1-dicarboxylate is C=C1CC(C(=O)OC)(C(=O)OC)C[C@H]1C(C)(C)O.
What is the InChIKey of dimethyl (3R)-3-(2-hydroxypropan-2-yl)-4-methylidenecyclopentane-1,1-dicarboxylate?
The InChIKey is YZTHGIHSJQYOEE-SECBINFHSA-N. The full InChI is InChI=1S/C13H20O5/c1-8-6-13(10(14)17-4,11(15)18-5)7-9(8)12(2,3)16/h9,16H,1,6-7H2,2-5H3/t9-/m1/s1.
What are the key properties of dimethyl (3R)-3-(2-hydroxypropan-2-yl)-4-methylidenecyclopentane-1,1-dicarboxylate?
dimethyl (3R)-3-(2-hydroxypropan-2-yl)-4-methylidenecyclopentane-1,1-dicarboxylate has a molecular weight of 256.30 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R)-3-(2-hydroxypropan-2-yl)-4-methylidenecyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 135054985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).