diethyl 2-[cyclopentyl(hydroxy)methyl]propanedioate

C13H22O5 — CID 55071984

IUPACdiethyl 2-[cyclopentyl(hydroxy)methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(O)C1CCCC1
InChIInChI=1S/C13H22O5/c1-3-17-12(15)10(13(16)18-4-2)11(14)9-7-5-6-8-9/h9-11,14H,3-8H2,1-2H3
InChIKeyYQTKKENSMVWJDT-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.28
Rot. Bonds6

About diethyl 2-[cyclopentyl(hydroxy)methyl]propanedioate

diethyl 2-[cyclopentyl(hydroxy)methyl]propanedioate (PubChem CID 55071984) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is diethyl 2-[cyclopentyl(hydroxy)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[cyclopentyl(hydroxy)methyl]propanedioate
PubChem CID55071984
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Namediethyl 2-[cyclopentyl(hydroxy)methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(O)C1CCCC1
InChIInChI=1S/C13H22O5/c1-3-17-12(15)10(13(16)18-4-2)11(14)9-7-5-6-8-9/h9-11,14H,3-8H2,1-2H3
InChIKeyYQTKKENSMVWJDT-UHFFFAOYSA-N
XLogP1.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-cyclopentylpropanoate
CID 10654733
diethyl 2-cyclohexyl-3-cyclopentylbutanedioate
CID 22241844
ethyl 2-[[(1S)-1-cyclopentylethyl]amino]propanoate
CID 81393902
ethyl 3-cycloheptyl-2-formamido-3-hydroxypropanoate
CID 66205924
ethyl (2R)-3-amino-2-cyclohexylpropanoate
CID 86315774
ethyl (3R)-3-[cyclohexyl(hydroxy)methyl]-2-hydroxypent-4-enoate
CID 23778511
ethyl 2-cyclohexyl-4-hydroxypentanoate
CID 10466333
ethyl 3-cyclopropyl-2-fluoro-3-hydroxypropanoate
CID 79367296
3-cyclohexyl-2-cyclopentyl-4-ethoxy-4-oxobutanoic acid
CID 150375972
ethyl 2-(cyclopentylamino)-2-cyclopropylacetate
CID 61310564
ethyl 2-[cyclopropyl(hydroxy)methyl]-3-methylbutanoate
CID 62398594
ethyl (2R)-2-cyclohexyl-2-ethylsulfonylacetate
CID 99991155

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[cyclopentyl(hydroxy)methyl]propanedioate?
The IUPAC name of diethyl 2-[cyclopentyl(hydroxy)methyl]propanedioate (CID 55071984) is diethyl 2-[cyclopentyl(hydroxy)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[cyclopentyl(hydroxy)methyl]propanedioate?
The canonical SMILES for diethyl 2-[cyclopentyl(hydroxy)methyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(O)C1CCCC1.
What is the InChIKey of diethyl 2-[cyclopentyl(hydroxy)methyl]propanedioate?
The InChIKey is YQTKKENSMVWJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-3-17-12(15)10(13(16)18-4-2)11(14)9-7-5-6-8-9/h9-11,14H,3-8H2,1-2H3.
What are the key properties of diethyl 2-[cyclopentyl(hydroxy)methyl]propanedioate?
diethyl 2-[cyclopentyl(hydroxy)methyl]propanedioate has a molecular weight of 258.31 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[cyclopentyl(hydroxy)methyl]propanedioate is sourced from PubChem (CID 55071984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).