bis(ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate);tricyclo[5.2.1.02,6]decane

C30H44O4 — CID 158217531

IUPACbis(ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate);tricyclo[5.2.1.02,6]decane
SMILESC1CC2C3CCC(C3)C2C1.CCOC(=O)C1CC2C=CC1C2.CCOC(=O)C1CC2C=CC1C2
InChIInChI=1S/2C10H14O2.C10H16/c2*1-2-12-10(11)9-6-7-3-4-8(9)5-7;1-2-9-7-4-5-8(6-7)10(9)3-1/h2*3-4,7-9H,2,5-6H2,1H3;7-10H,1-6H2
InChIKeyGCVOAAMNTREUEH-UHFFFAOYSA-N
MW468.68 g/mol
LogP6.36
Rot. Bonds4

About bis(ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate);tricyclo[5.2.1.02,6]decane

bis(ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate);tricyclo[5.2.1.02,6]decane (PubChem CID 158217531) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is bis(ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate);tricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Namebis(ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate);tricyclo[5.2.1.02,6]decane
PubChem CID158217531
Molecular FormulaC30H44O4
Molecular Weight468.68 g/mol
Exact Mass468.32
IUPAC Namebis(ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate);tricyclo[5.2.1.02,6]decane
SMILESC1CC2C3CCC(C3)C2C1.CCOC(=O)C1CC2C=CC1C2.CCOC(=O)C1CC2C=CC1C2
InChIInChI=1S/2C10H14O2.C10H16/c2*1-2-12-10(11)9-6-7-3-4-8(9)5-7;1-2-9-7-4-5-8(6-7)10(9)3-1/h2*3-4,7-9H,2,5-6H2,1H3;7-10H,1-6H2
InChIKeyGCVOAAMNTREUEH-UHFFFAOYSA-N
XLogP6.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 56.36
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

ethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10899051
2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 71023765
butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11074293
[(2S)-1-ethoxy-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101371570
ethyl tricyclo[4.2.2.02,5]decane-7-carboxylate
CID 162434587
ethyl (1S,6S,7R)-tricyclo[4.2.2.02,5]decane-7-carboxylate
CID 166941479
2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22023936
[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 124933514
3-(methylamino)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58816853
methyl (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964695
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102406516
ethyl 2,3,3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-hexadecahydro-1H-cyclopenta[a]anthracene-1-carboxylate
CID 57015924

Frequently Asked Questions

What is the IUPAC name of bis(ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate);tricyclo[5.2.1.02,6]decane?
The IUPAC name of bis(ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate);tricyclo[5.2.1.02,6]decane (CID 158217531) is bis(ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate);tricyclo[5.2.1.02,6]decane.
What is the SMILES notation for bis(ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate);tricyclo[5.2.1.02,6]decane?
The canonical SMILES for bis(ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate);tricyclo[5.2.1.02,6]decane is C1CC2C3CCC(C3)C2C1.CCOC(=O)C1CC2C=CC1C2.CCOC(=O)C1CC2C=CC1C2.
What is the InChIKey of bis(ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate);tricyclo[5.2.1.02,6]decane?
The InChIKey is GCVOAAMNTREUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H14O2.C10H16/c2*1-2-12-10(11)9-6-7-3-4-8(9)5-7;1-2-9-7-4-5-8(6-7)10(9)3-1/h2*3-4,7-9H,2,5-6H2,1H3;7-10H,1-6H2.
What are the key properties of bis(ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate);tricyclo[5.2.1.02,6]decane?
bis(ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate);tricyclo[5.2.1.02,6]decane has a molecular weight of 468.68 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate);tricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 158217531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).