dimethyl 1,2-di(cyclohexen-1-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate

C22H28O4 — CID 547717

IUPACdimethyl 1,2-di(cyclohexen-1-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate
SMILESCOC(=O)C1C2C3C(C(=O)OC)C3(C3=CCCCC3)C12C1=CCCCC1
InChIInChI=1S/C22H28O4/c1-25-19(23)17-15-16-18(20(24)26-2)22(16,14-11-7-4-8-12-14)21(15,17)13-9-5-3-6-10-13/h9,11,15-18H,3-8,10,12H2,1-2H3
InChIKeyJSBIFZBUGDHNNT-UHFFFAOYSA-N
MW356.46 g/mol
LogP3.81
Rot. Bonds4

About dimethyl 1,2-di(cyclohexen-1-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate

dimethyl 1,2-di(cyclohexen-1-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate (PubChem CID 547717) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is dimethyl 1,2-di(cyclohexen-1-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,2-di(cyclohexen-1-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate
PubChem CID547717
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Namedimethyl 1,2-di(cyclohexen-1-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate
SMILESCOC(=O)C1C2C3C(C(=O)OC)C3(C3=CCCCC3)C12C1=CCCCC1
InChIInChI=1S/C22H28O4/c1-25-19(23)17-15-16-18(20(24)26-2)22(16,14-11-7-4-8-12-14)21(15,17)13-9-5-3-6-10-13/h9,11,15-18H,3-8,10,12H2,1-2H3
InChIKeyJSBIFZBUGDHNNT-UHFFFAOYSA-N
XLogP3.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1,2-di(cyclohexen-1-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate?
The IUPAC name of dimethyl 1,2-di(cyclohexen-1-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate (CID 547717) is dimethyl 1,2-di(cyclohexen-1-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate.
What is the SMILES notation for dimethyl 1,2-di(cyclohexen-1-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate?
The canonical SMILES for dimethyl 1,2-di(cyclohexen-1-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate is COC(=O)C1C2C3C(C(=O)OC)C3(C3=CCCCC3)C12C1=CCCCC1.
What is the InChIKey of dimethyl 1,2-di(cyclohexen-1-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate?
The InChIKey is JSBIFZBUGDHNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-25-19(23)17-15-16-18(20(24)26-2)22(16,14-11-7-4-8-12-14)21(15,17)13-9-5-3-6-10-13/h9,11,15-18H,3-8,10,12H2,1-2H3.
What are the key properties of dimethyl 1,2-di(cyclohexen-1-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate?
dimethyl 1,2-di(cyclohexen-1-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate has a molecular weight of 356.46 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,2-di(cyclohexen-1-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate is sourced from PubChem (CID 547717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).