(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C18H26O2 — CID 20681901

IUPAC(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC1(OC(=O)C2(C)CC3C=CC2C3)CC2CCC1C2
InChIInChI=1S/C18H26O2/c1-3-18(11-13-5-7-15(18)9-13)20-16(19)17(2)10-12-4-6-14(17)8-12/h4,6,12-15H,3,5,7-11H2,1-2H3
InChIKeyPBHRZBFFEHSXCT-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.10
Rot. Bonds3

About (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 20681901) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID20681901
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC1(OC(=O)C2(C)CC3C=CC2C3)CC2CCC1C2
InChIInChI=1S/C18H26O2/c1-3-18(11-13-5-7-15(18)9-13)20-16(19)17(2)10-12-4-6-14(17)8-12/h4,6,12-15H,3,5,7-11H2,1-2H3
InChIKeyPBHRZBFFEHSXCT-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[(2S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 101419322
tribenzylsilyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23136028
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 118580056
(1R,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98055767
[(1R,2R,4S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 91342821
benzyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 139967702
2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 171770522
1-(dimethoxymethylsilyl)propyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 173139221
(2-ethyl-2-bicyclo[2.2.1]heptanyl) oxolane-2-carboxylate
CID 22085830
(4-phenylphenyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68913531
(1S,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11861323
(9,9-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59217530

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 20681901) is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CCC1(OC(=O)C2(C)CC3C=CC2C3)CC2CCC1C2.
What is the InChIKey of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is PBHRZBFFEHSXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-3-18(11-13-5-7-15(18)9-13)20-16(19)17(2)10-12-4-6-14(17)8-12/h4,6,12-15H,3,5,7-11H2,1-2H3.
What are the key properties of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 274.40 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 20681901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).