ethyl (5S,6S)-3,5-dihexyl-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate

C21H34O3 — CID 134970313

IUPACethyl (5S,6S)-3,5-dihexyl-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
SMILESCCCCCCC1=CC2[C@H](C(=O)OCC)[C@@]2(CCCCCC)C1=O
InChIInChI=1S/C21H34O3/c1-4-7-9-11-13-16-15-17-18(20(23)24-6-3)21(17,19(16)22)14-12-10-8-5-2/h15,17-18H,4-14H2,1-3H3/t17?,18-,21+/m1/s1
InChIKeyWKRXUBZXRYORJH-MBSQGRNLSA-N
MW334.50 g/mol
LogP5.23
Rot. Bonds12

About ethyl (5S,6S)-3,5-dihexyl-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate

ethyl (5S,6S)-3,5-dihexyl-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate (PubChem CID 134970313) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is ethyl (5S,6S)-3,5-dihexyl-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl (5S,6S)-3,5-dihexyl-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
PubChem CID134970313
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Nameethyl (5S,6S)-3,5-dihexyl-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
SMILESCCCCCCC1=CC2[C@H](C(=O)OCC)[C@@]2(CCCCCC)C1=O
InChIInChI=1S/C21H34O3/c1-4-7-9-11-13-16-15-17-18(20(23)24-6-3)21(17,19(16)22)14-12-10-8-5-2/h15,17-18H,4-14H2,1-3H3/t17?,18-,21+/m1/s1
InChIKeyWKRXUBZXRYORJH-MBSQGRNLSA-N
XLogP5.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (5S,6S)-3,5-dihexyl-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6S)-3,5-dihexyl-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate?
The IUPAC name of ethyl (5S,6S)-3,5-dihexyl-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate (CID 134970313) is ethyl (5S,6S)-3,5-dihexyl-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate.
What is the SMILES notation for ethyl (5S,6S)-3,5-dihexyl-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate?
The canonical SMILES for ethyl (5S,6S)-3,5-dihexyl-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate is CCCCCCC1=CC2[C@H](C(=O)OCC)[C@@]2(CCCCCC)C1=O.
What is the InChIKey of ethyl (5S,6S)-3,5-dihexyl-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate?
The InChIKey is WKRXUBZXRYORJH-MBSQGRNLSA-N. The full InChI is InChI=1S/C21H34O3/c1-4-7-9-11-13-16-15-17-18(20(23)24-6-3)21(17,19(16)22)14-12-10-8-5-2/h15,17-18H,4-14H2,1-3H3/t17?,18-,21+/m1/s1.
What are the key properties of ethyl (5S,6S)-3,5-dihexyl-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate?
ethyl (5S,6S)-3,5-dihexyl-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate has a molecular weight of 334.50 g/mol, XLogP of 5.23, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,6S)-3,5-dihexyl-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate is sourced from PubChem (CID 134970313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).