diethyl 2-[3-[2,2-bis(ethoxycarbonyl)cyclopentyl]butan-2-yl]cyclopentane-1,1-dicarboxylate

C26H42O8 — CID 15550881

IUPACdiethyl 2-[3-[2,2-bis(ethoxycarbonyl)cyclopentyl]butan-2-yl]cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCCC1C(C)C(C)C1CCCC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C26H42O8/c1-7-31-21(27)25(22(28)32-8-2)15-11-13-19(25)17(5)18(6)20-14-12-16-26(20,23(29)33-9-3)24(30)34-10-4/h17-20H,7-16H2,1-6H3
InChIKeyQEYVTCRCHTUVHE-UHFFFAOYSA-N
MW482.61 g/mol
LogP4.08
Rot. Bonds11

About diethyl 2-[3-[2,2-bis(ethoxycarbonyl)cyclopentyl]butan-2-yl]cyclopentane-1,1-dicarboxylate

diethyl 2-[3-[2,2-bis(ethoxycarbonyl)cyclopentyl]butan-2-yl]cyclopentane-1,1-dicarboxylate (PubChem CID 15550881) has the molecular formula C26H42O8 and a molecular weight of 482.61 g/mol. Its IUPAC name is diethyl 2-[3-[2,2-bis(ethoxycarbonyl)cyclopentyl]butan-2-yl]cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[3-[2,2-bis(ethoxycarbonyl)cyclopentyl]butan-2-yl]cyclopentane-1,1-dicarboxylate
PubChem CID15550881
Molecular FormulaC26H42O8
Molecular Weight482.61 g/mol
Exact Mass482.29
IUPAC Namediethyl 2-[3-[2,2-bis(ethoxycarbonyl)cyclopentyl]butan-2-yl]cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCCC1C(C)C(C)C1CCCC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C26H42O8/c1-7-31-21(27)25(22(28)32-8-2)15-11-13-19(25)17(5)18(6)20-14-12-16-26(20,23(29)33-9-3)24(30)34-10-4/h17-20H,7-16H2,1-6H3
InChIKeyQEYVTCRCHTUVHE-UHFFFAOYSA-N
XLogP4.08
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-[2,2-bis(ethoxycarbonyl)cyclopentyl]butan-2-yl]cyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 2-[3-[2,2-bis(ethoxycarbonyl)cyclopentyl]butan-2-yl]cyclopentane-1,1-dicarboxylate (CID 15550881) is diethyl 2-[3-[2,2-bis(ethoxycarbonyl)cyclopentyl]butan-2-yl]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 2-[3-[2,2-bis(ethoxycarbonyl)cyclopentyl]butan-2-yl]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 2-[3-[2,2-bis(ethoxycarbonyl)cyclopentyl]butan-2-yl]cyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCCC1C(C)C(C)C1CCCC1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[3-[2,2-bis(ethoxycarbonyl)cyclopentyl]butan-2-yl]cyclopentane-1,1-dicarboxylate?
The InChIKey is QEYVTCRCHTUVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O8/c1-7-31-21(27)25(22(28)32-8-2)15-11-13-19(25)17(5)18(6)20-14-12-16-26(20,23(29)33-9-3)24(30)34-10-4/h17-20H,7-16H2,1-6H3.
What are the key properties of diethyl 2-[3-[2,2-bis(ethoxycarbonyl)cyclopentyl]butan-2-yl]cyclopentane-1,1-dicarboxylate?
diethyl 2-[3-[2,2-bis(ethoxycarbonyl)cyclopentyl]butan-2-yl]cyclopentane-1,1-dicarboxylate has a molecular weight of 482.61 g/mol, XLogP of 4.08, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-[2,2-bis(ethoxycarbonyl)cyclopentyl]butan-2-yl]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 15550881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).