ethyl 3-cyclopenta-2,4-dien-1-yl-1,4,5,6-tetraethylbicyclo[2.2.0]hexa-2,5-diene-2-carboxylate

C22H30O2 — CID 101472048

IUPACethyl 3-cyclopenta-2,4-dien-1-yl-1,4,5,6-tetraethylbicyclo[2.2.0]hexa-2,5-diene-2-carboxylate
SMILESCCOC(=O)C1=C(C2C=CC=C2)C2(CC)C(CC)=C(CC)C12CC
InChIInChI=1S/C22H30O2/c1-6-16-17(7-2)22(9-4)19(20(23)24-10-5)18(21(16,22)8-3)15-13-11-12-14-15/h11-15H,6-10H2,1-5H3
InChIKeyIPHMOGABYXBBAV-UHFFFAOYSA-N
MW326.48 g/mol
LogP5.52
Rot. Bonds7

About ethyl 3-cyclopenta-2,4-dien-1-yl-1,4,5,6-tetraethylbicyclo[2.2.0]hexa-2,5-diene-2-carboxylate

ethyl 3-cyclopenta-2,4-dien-1-yl-1,4,5,6-tetraethylbicyclo[2.2.0]hexa-2,5-diene-2-carboxylate (PubChem CID 101472048) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is ethyl 3-cyclopenta-2,4-dien-1-yl-1,4,5,6-tetraethylbicyclo[2.2.0]hexa-2,5-diene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyclopenta-2,4-dien-1-yl-1,4,5,6-tetraethylbicyclo[2.2.0]hexa-2,5-diene-2-carboxylate
PubChem CID101472048
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Nameethyl 3-cyclopenta-2,4-dien-1-yl-1,4,5,6-tetraethylbicyclo[2.2.0]hexa-2,5-diene-2-carboxylate
SMILESCCOC(=O)C1=C(C2C=CC=C2)C2(CC)C(CC)=C(CC)C12CC
InChIInChI=1S/C22H30O2/c1-6-16-17(7-2)22(9-4)19(20(23)24-10-5)18(21(16,22)8-3)15-13-11-12-14-15/h11-15H,6-10H2,1-5H3
InChIKeyIPHMOGABYXBBAV-UHFFFAOYSA-N
XLogP5.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 3-cyclopenta-2,4-dien-1-yl-1,4,5,6-tetraethylbicyclo[2.2.0]hexa-2,5-diene-2-carboxylate with MolForge

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Related Compounds

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CID 43811245
ethyl 9aH-benzo[7]annulene-7-carboxylate;hydrobromide
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ethyl 2-ethyl-6,6-dimethylcyclohexa-1,3-diene-1-carboxylate
CID 21328712
ethyl 2,3,4-triethyl-3-hydroxy-5-oxocyclopentene-1-carboxylate
CID 11230552
ethyl (3S)-2,3-diethyl-3-hydroxycyclopentene-1-carboxylate
CID 102207842
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676
diethyl cyclohepta-2,4,7-triene-1,2-dicarboxylate
CID 66809592
3-ethoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
CID 139783356
ethyl 4H-triazole-5-carboxylate
CID 97300974
tetraethyl (1S,4R,7S,10R)-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate
CID 71658179
ethyl bicyclo[2.2.2]oct-2-ene-2-carboxylate
CID 122519867
ethyl 2,4,6-triethylbenzoate
CID 12702183

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclopenta-2,4-dien-1-yl-1,4,5,6-tetraethylbicyclo[2.2.0]hexa-2,5-diene-2-carboxylate?
The IUPAC name of ethyl 3-cyclopenta-2,4-dien-1-yl-1,4,5,6-tetraethylbicyclo[2.2.0]hexa-2,5-diene-2-carboxylate (CID 101472048) is ethyl 3-cyclopenta-2,4-dien-1-yl-1,4,5,6-tetraethylbicyclo[2.2.0]hexa-2,5-diene-2-carboxylate.
What is the SMILES notation for ethyl 3-cyclopenta-2,4-dien-1-yl-1,4,5,6-tetraethylbicyclo[2.2.0]hexa-2,5-diene-2-carboxylate?
The canonical SMILES for ethyl 3-cyclopenta-2,4-dien-1-yl-1,4,5,6-tetraethylbicyclo[2.2.0]hexa-2,5-diene-2-carboxylate is CCOC(=O)C1=C(C2C=CC=C2)C2(CC)C(CC)=C(CC)C12CC.
What is the InChIKey of ethyl 3-cyclopenta-2,4-dien-1-yl-1,4,5,6-tetraethylbicyclo[2.2.0]hexa-2,5-diene-2-carboxylate?
The InChIKey is IPHMOGABYXBBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2/c1-6-16-17(7-2)22(9-4)19(20(23)24-10-5)18(21(16,22)8-3)15-13-11-12-14-15/h11-15H,6-10H2,1-5H3.
What are the key properties of ethyl 3-cyclopenta-2,4-dien-1-yl-1,4,5,6-tetraethylbicyclo[2.2.0]hexa-2,5-diene-2-carboxylate?
ethyl 3-cyclopenta-2,4-dien-1-yl-1,4,5,6-tetraethylbicyclo[2.2.0]hexa-2,5-diene-2-carboxylate has a molecular weight of 326.48 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclopenta-2,4-dien-1-yl-1,4,5,6-tetraethylbicyclo[2.2.0]hexa-2,5-diene-2-carboxylate is sourced from PubChem (CID 101472048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).