dimethyl tricyclo[4.2.1.02,5]nona-3,7-diene-3,4-dicarboxylate

C13H14O4 — CID 3420168

IUPACdimethyl tricyclo[4.2.1.02,5]nona-3,7-diene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2C3C=CC(C3)C12
InChIInChI=1S/C13H14O4/c1-16-12(14)10-8-6-3-4-7(5-6)9(8)11(10)13(15)17-2/h3-4,6-9H,5H2,1-2H3
InChIKeyKGTYJEHMSCHIIN-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.08
Rot. Bonds2

About dimethyl tricyclo[4.2.1.02,5]nona-3,7-diene-3,4-dicarboxylate

dimethyl tricyclo[4.2.1.02,5]nona-3,7-diene-3,4-dicarboxylate (PubChem CID 3420168) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is dimethyl tricyclo[4.2.1.02,5]nona-3,7-diene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl tricyclo[4.2.1.02,5]nona-3,7-diene-3,4-dicarboxylate
PubChem CID3420168
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namedimethyl tricyclo[4.2.1.02,5]nona-3,7-diene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2C3C=CC(C3)C12
InChIInChI=1S/C13H14O4/c1-16-12(14)10-8-6-3-4-7(5-6)9(8)11(10)13(15)17-2/h3-4,6-9H,5H2,1-2H3
InChIKeyKGTYJEHMSCHIIN-UHFFFAOYSA-N
XLogP1.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl bicyclo(2.2.1)hepta-2,5-diene-2,3-dicarboxylate
CID 136763
Methyl bicyclo(2.2.1)hept-2-ene-2-carboxylate
CID 13546769
dimethyl (3aR,7R,8aS)-7-isopropyl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate
CID 11087617
Dimethyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 304405
Dimethyl 7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate
CID 85394113
Dimethyl tricyclo[4.2.2.0~2,5~]deca-3,7,9-triene-7,8-dicarboxylate
CID 2850216
Bicyclo[2.2.1]hept-2-en-5-ylacetoxy-methane
CID 22179016
Dimethyl 7-fluorobicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 134985786
dimethyl (1S,4R)-bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 10987479
dimethyl (1R,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 134993403
Methyl 3-methylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 13129899
Ethyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 54375874

Frequently Asked Questions

What is the IUPAC name of dimethyl tricyclo[4.2.1.02,5]nona-3,7-diene-3,4-dicarboxylate?
The IUPAC name of dimethyl tricyclo[4.2.1.02,5]nona-3,7-diene-3,4-dicarboxylate (CID 3420168) is dimethyl tricyclo[4.2.1.02,5]nona-3,7-diene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl tricyclo[4.2.1.02,5]nona-3,7-diene-3,4-dicarboxylate?
The canonical SMILES for dimethyl tricyclo[4.2.1.02,5]nona-3,7-diene-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2C3C=CC(C3)C12.
What is the InChIKey of dimethyl tricyclo[4.2.1.02,5]nona-3,7-diene-3,4-dicarboxylate?
The InChIKey is KGTYJEHMSCHIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-16-12(14)10-8-6-3-4-7(5-6)9(8)11(10)13(15)17-2/h3-4,6-9H,5H2,1-2H3.
What are the key properties of dimethyl tricyclo[4.2.1.02,5]nona-3,7-diene-3,4-dicarboxylate?
dimethyl tricyclo[4.2.1.02,5]nona-3,7-diene-3,4-dicarboxylate has a molecular weight of 234.25 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl tricyclo[4.2.1.02,5]nona-3,7-diene-3,4-dicarboxylate is sourced from PubChem (CID 3420168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).