diethyl 3-(2,2-dimethoxyethyl)-4-methylcyclopentane-1,1-dicarboxylate

C16H28O6 — CID 10829202

IUPACdiethyl 3-(2,2-dimethoxyethyl)-4-methylcyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)C(CC(OC)OC)C1
InChIInChI=1S/C16H28O6/c1-6-21-14(17)16(15(18)22-7-2)9-11(3)12(10-16)8-13(19-4)20-5/h11-13H,6-10H2,1-5H3
InChIKeyKVOYHFPEJCRCMV-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.15
Rot. Bonds8

About diethyl 3-(2,2-dimethoxyethyl)-4-methylcyclopentane-1,1-dicarboxylate

diethyl 3-(2,2-dimethoxyethyl)-4-methylcyclopentane-1,1-dicarboxylate (PubChem CID 10829202) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is diethyl 3-(2,2-dimethoxyethyl)-4-methylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-(2,2-dimethoxyethyl)-4-methylcyclopentane-1,1-dicarboxylate
PubChem CID10829202
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Namediethyl 3-(2,2-dimethoxyethyl)-4-methylcyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)C(CC(OC)OC)C1
InChIInChI=1S/C16H28O6/c1-6-21-14(17)16(15(18)22-7-2)9-11(3)12(10-16)8-13(19-4)20-5/h11-13H,6-10H2,1-5H3
InChIKeyKVOYHFPEJCRCMV-UHFFFAOYSA-N
XLogP2.15
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-(2,2-dimethoxyethyl)-4-methylcyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 3-(2,2-dimethoxyethyl)-4-methylcyclopentane-1,1-dicarboxylate (CID 10829202) is diethyl 3-(2,2-dimethoxyethyl)-4-methylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-(2,2-dimethoxyethyl)-4-methylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-(2,2-dimethoxyethyl)-4-methylcyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(C)C(CC(OC)OC)C1.
What is the InChIKey of diethyl 3-(2,2-dimethoxyethyl)-4-methylcyclopentane-1,1-dicarboxylate?
The InChIKey is KVOYHFPEJCRCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6/c1-6-21-14(17)16(15(18)22-7-2)9-11(3)12(10-16)8-13(19-4)20-5/h11-13H,6-10H2,1-5H3.
What are the key properties of diethyl 3-(2,2-dimethoxyethyl)-4-methylcyclopentane-1,1-dicarboxylate?
diethyl 3-(2,2-dimethoxyethyl)-4-methylcyclopentane-1,1-dicarboxylate has a molecular weight of 316.39 g/mol, XLogP of 2.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(2,2-dimethoxyethyl)-4-methylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 10829202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).