diethyl 4-(cyclohexen-1-yl)-3,3-dimethylcyclopentane-1,1-dicarboxylate

C19H30O4 — CID 132568772

IUPACdiethyl 4-(cyclohexen-1-yl)-3,3-dimethylcyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C2=CCCCC2)C(C)(C)C1
InChIInChI=1S/C19H30O4/c1-5-22-16(20)19(17(21)23-6-2)12-15(18(3,4)13-19)14-10-8-7-9-11-14/h10,15H,5-9,11-13H2,1-4H3
InChIKeyYZRGKWPRCYLSQG-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.04
Rot. Bonds5

About diethyl 4-(cyclohexen-1-yl)-3,3-dimethylcyclopentane-1,1-dicarboxylate

diethyl 4-(cyclohexen-1-yl)-3,3-dimethylcyclopentane-1,1-dicarboxylate (PubChem CID 132568772) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is diethyl 4-(cyclohexen-1-yl)-3,3-dimethylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(cyclohexen-1-yl)-3,3-dimethylcyclopentane-1,1-dicarboxylate
PubChem CID132568772
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Namediethyl 4-(cyclohexen-1-yl)-3,3-dimethylcyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C2=CCCCC2)C(C)(C)C1
InChIInChI=1S/C19H30O4/c1-5-22-16(20)19(17(21)23-6-2)12-15(18(3,4)13-19)14-10-8-7-9-11-14/h10,15H,5-9,11-13H2,1-4H3
InChIKeyYZRGKWPRCYLSQG-UHFFFAOYSA-N
XLogP4.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 diethyl 4-(cyclohexen-1-yl)-3,3-dimethylcyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 4-(cyclohexen-1-yl)-3,3-dimethylcyclopentane-1,1-dicarboxylate (CID 132568772) is diethyl 4-(cyclohexen-1-yl)-3,3-dimethylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 4-(cyclohexen-1-yl)-3,3-dimethylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 4-(cyclohexen-1-yl)-3,3-dimethylcyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(C2=CCCCC2)C(C)(C)C1.
What is the InChIKey of diethyl 4-(cyclohexen-1-yl)-3,3-dimethylcyclopentane-1,1-dicarboxylate?
The InChIKey is YZRGKWPRCYLSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-5-22-16(20)19(17(21)23-6-2)12-15(18(3,4)13-19)14-10-8-7-9-11-14/h10,15H,5-9,11-13H2,1-4H3.
What are the key properties of diethyl 4-(cyclohexen-1-yl)-3,3-dimethylcyclopentane-1,1-dicarboxylate?
diethyl 4-(cyclohexen-1-yl)-3,3-dimethylcyclopentane-1,1-dicarboxylate has a molecular weight of 322.45 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(cyclohexen-1-yl)-3,3-dimethylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 132568772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).