diethyl (2Z)-bicyclo[7.2.1]dodeca-1(12),2-diene-10,10-dicarboxylate

C18H26O4 — CID 101081637

IUPACdiethyl (2Z)-bicyclo[7.2.1]dodeca-1(12),2-diene-10,10-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=CC1CCCCC/C=C\2
InChIInChI=1S/C18H26O4/c1-3-21-16(19)18(17(20)22-4-2)13-14-10-8-6-5-7-9-11-15(18)12-14/h8,10,12,15H,3-7,9,11,13H2,1-2H3/b10-8-
InChIKeyKXWLKSUGBPRISX-NTMALXAHSA-N
MW306.40 g/mol
LogP3.57
Rot. Bonds4

About diethyl (2Z)-bicyclo[7.2.1]dodeca-1(12),2-diene-10,10-dicarboxylate

diethyl (2Z)-bicyclo[7.2.1]dodeca-1(12),2-diene-10,10-dicarboxylate (PubChem CID 101081637) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is diethyl (2Z)-bicyclo[7.2.1]dodeca-1(12),2-diene-10,10-dicarboxylate.

Molecular Properties

Compound Namediethyl (2Z)-bicyclo[7.2.1]dodeca-1(12),2-diene-10,10-dicarboxylate
PubChem CID101081637
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namediethyl (2Z)-bicyclo[7.2.1]dodeca-1(12),2-diene-10,10-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=CC1CCCCC/C=C\2
InChIInChI=1S/C18H26O4/c1-3-21-16(19)18(17(20)22-4-2)13-14-10-8-6-5-7-9-11-15(18)12-14/h8,10,12,15H,3-7,9,11,13H2,1-2H3/b10-8-
InChIKeyKXWLKSUGBPRISX-NTMALXAHSA-N
XLogP3.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (2Z)-bicyclo[7.2.1]dodeca-1(12),2-diene-10,10-dicarboxylate?
The IUPAC name of diethyl (2Z)-bicyclo[7.2.1]dodeca-1(12),2-diene-10,10-dicarboxylate (CID 101081637) is diethyl (2Z)-bicyclo[7.2.1]dodeca-1(12),2-diene-10,10-dicarboxylate.
What is the SMILES notation for diethyl (2Z)-bicyclo[7.2.1]dodeca-1(12),2-diene-10,10-dicarboxylate?
The canonical SMILES for diethyl (2Z)-bicyclo[7.2.1]dodeca-1(12),2-diene-10,10-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=CC1CCCCC/C=C\2.
What is the InChIKey of diethyl (2Z)-bicyclo[7.2.1]dodeca-1(12),2-diene-10,10-dicarboxylate?
The InChIKey is KXWLKSUGBPRISX-NTMALXAHSA-N. The full InChI is InChI=1S/C18H26O4/c1-3-21-16(19)18(17(20)22-4-2)13-14-10-8-6-5-7-9-11-15(18)12-14/h8,10,12,15H,3-7,9,11,13H2,1-2H3/b10-8-.
What are the key properties of diethyl (2Z)-bicyclo[7.2.1]dodeca-1(12),2-diene-10,10-dicarboxylate?
diethyl (2Z)-bicyclo[7.2.1]dodeca-1(12),2-diene-10,10-dicarboxylate has a molecular weight of 306.40 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2Z)-bicyclo[7.2.1]dodeca-1(12),2-diene-10,10-dicarboxylate is sourced from PubChem (CID 101081637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).