diethyl tricyclo[5.2.1.02,6]deca-3,8-diene-1,4-dicarboxylate

C16H20O4 — CID 15289128

IUPACdiethyl tricyclo[5.2.1.02,6]deca-3,8-diene-1,4-dicarboxylate
SMILESCCOC(=O)C1=CC2C(C1)C1C=CC2(C(=O)OCC)C1
InChIInChI=1S/C16H20O4/c1-3-19-14(17)11-7-12-10-5-6-16(9-10,13(12)8-11)15(18)20-4-2/h5-6,8,10,12-13H,3-4,7,9H2,1-2H3
InChIKeySWSYQPWCAWGUAZ-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.25
Rot. Bonds4

About diethyl tricyclo[5.2.1.02,6]deca-3,8-diene-1,4-dicarboxylate

diethyl tricyclo[5.2.1.02,6]deca-3,8-diene-1,4-dicarboxylate (PubChem CID 15289128) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is diethyl tricyclo[5.2.1.02,6]deca-3,8-diene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl tricyclo[5.2.1.02,6]deca-3,8-diene-1,4-dicarboxylate
PubChem CID15289128
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namediethyl tricyclo[5.2.1.02,6]deca-3,8-diene-1,4-dicarboxylate
SMILESCCOC(=O)C1=CC2C(C1)C1C=CC2(C(=O)OCC)C1
InChIInChI=1S/C16H20O4/c1-3-19-14(17)11-7-12-10-5-6-16(9-10,13(12)8-11)15(18)20-4-2/h5-6,8,10,12-13H,3-4,7,9H2,1-2H3
InChIKeySWSYQPWCAWGUAZ-UHFFFAOYSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.25
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

Pentalenolactone E
CID 11054473
heptyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
CID 166625374
decyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate
CID 166626148
octyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
CID 166628186
hexyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
CID 166628515
decyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
CID 166629007
octyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate
CID 166629278
heptyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate
CID 166633038
nonyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate
CID 166634082
nonyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
CID 166635991
(4aR,9aR)-8,8-dimethyl-1-methylidene-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylic acid
CID 45782833
methyl (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-3-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate
CID 5478970

Frequently Asked Questions

What is the IUPAC name of diethyl tricyclo[5.2.1.02,6]deca-3,8-diene-1,4-dicarboxylate?
The IUPAC name of diethyl tricyclo[5.2.1.02,6]deca-3,8-diene-1,4-dicarboxylate (CID 15289128) is diethyl tricyclo[5.2.1.02,6]deca-3,8-diene-1,4-dicarboxylate.
What is the SMILES notation for diethyl tricyclo[5.2.1.02,6]deca-3,8-diene-1,4-dicarboxylate?
The canonical SMILES for diethyl tricyclo[5.2.1.02,6]deca-3,8-diene-1,4-dicarboxylate is CCOC(=O)C1=CC2C(C1)C1C=CC2(C(=O)OCC)C1.
What is the InChIKey of diethyl tricyclo[5.2.1.02,6]deca-3,8-diene-1,4-dicarboxylate?
The InChIKey is SWSYQPWCAWGUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-3-19-14(17)11-7-12-10-5-6-16(9-10,13(12)8-11)15(18)20-4-2/h5-6,8,10,12-13H,3-4,7,9H2,1-2H3.
What are the key properties of diethyl tricyclo[5.2.1.02,6]deca-3,8-diene-1,4-dicarboxylate?
diethyl tricyclo[5.2.1.02,6]deca-3,8-diene-1,4-dicarboxylate has a molecular weight of 276.33 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl tricyclo[5.2.1.02,6]deca-3,8-diene-1,4-dicarboxylate is sourced from PubChem (CID 15289128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).