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

C24H38O8 — CID 162398017

IUPACdiethyl 3-[2-[3,3-bis(ethoxycarbonyl)cyclopentyl]ethyl]cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(CCC2CCC(C(=O)OCC)(C(=O)OCC)C2)C1
InChIInChI=1S/C24H38O8/c1-5-29-19(25)23(20(26)30-6-2)13-11-17(15-23)9-10-18-12-14-24(16-18,21(27)31-7-3)22(28)32-8-4/h17-18H,5-16H2,1-4H3
InChIKeyRYBQONSQSPTZNE-UHFFFAOYSA-N
MW454.56 g/mol
LogP3.59
Rot. Bonds11

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

diethyl 3-[2-[3,3-bis(ethoxycarbonyl)cyclopentyl]ethyl]cyclopentane-1,1-dicarboxylate (PubChem CID 162398017) has the molecular formula C24H38O8 and a molecular weight of 454.56 g/mol. Its IUPAC name is diethyl 3-[2-[3,3-bis(ethoxycarbonyl)cyclopentyl]ethyl]cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-[2-[3,3-bis(ethoxycarbonyl)cyclopentyl]ethyl]cyclopentane-1,1-dicarboxylate
PubChem CID162398017
Molecular FormulaC24H38O8
Molecular Weight454.56 g/mol
Exact Mass454.26
IUPAC Namediethyl 3-[2-[3,3-bis(ethoxycarbonyl)cyclopentyl]ethyl]cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(CCC2CCC(C(=O)OCC)(C(=O)OCC)C2)C1
InChIInChI=1S/C24H38O8/c1-5-29-19(25)23(20(26)30-6-2)13-11-17(15-23)9-10-18-12-14-24(16-18,21(27)31-7-3)22(28)32-8-4/h17-18H,5-16H2,1-4H3
InChIKeyRYBQONSQSPTZNE-UHFFFAOYSA-N
XLogP3.59
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 53.59
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 3-[2-[3,3-bis(ethoxycarbonyl)cyclopentyl]ethyl]cyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 3-[2-[3,3-bis(ethoxycarbonyl)cyclopentyl]ethyl]cyclopentane-1,1-dicarboxylate (CID 162398017) is diethyl 3-[2-[3,3-bis(ethoxycarbonyl)cyclopentyl]ethyl]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-[2-[3,3-bis(ethoxycarbonyl)cyclopentyl]ethyl]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-[2-[3,3-bis(ethoxycarbonyl)cyclopentyl]ethyl]cyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCC(CCC2CCC(C(=O)OCC)(C(=O)OCC)C2)C1.
What is the InChIKey of diethyl 3-[2-[3,3-bis(ethoxycarbonyl)cyclopentyl]ethyl]cyclopentane-1,1-dicarboxylate?
The InChIKey is RYBQONSQSPTZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O8/c1-5-29-19(25)23(20(26)30-6-2)13-11-17(15-23)9-10-18-12-14-24(16-18,21(27)31-7-3)22(28)32-8-4/h17-18H,5-16H2,1-4H3.
What are the key properties of diethyl 3-[2-[3,3-bis(ethoxycarbonyl)cyclopentyl]ethyl]cyclopentane-1,1-dicarboxylate?
diethyl 3-[2-[3,3-bis(ethoxycarbonyl)cyclopentyl]ethyl]cyclopentane-1,1-dicarboxylate has a molecular weight of 454.56 g/mol, XLogP of 3.59, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-[2-[3,3-bis(ethoxycarbonyl)cyclopentyl]ethyl]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 162398017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).