(1-cyclohexylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

C20H28O2 — CID 21136893

IUPAC(1-cyclohexylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OC1(C2CCCCC2)C=CCCC1)C1CC2C=CC1C2
InChIInChI=1S/C20H28O2/c21-19(18-14-15-9-10-16(18)13-15)22-20(11-5-2-6-12-20)17-7-3-1-4-8-17/h5,9-11,15-18H,1-4,6-8,12-14H2
InChIKeyPOXNATZTQCOLLI-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.80
Rot. Bonds3

About (1-cyclohexylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

(1-cyclohexylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 21136893) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (1-cyclohexylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1-cyclohexylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID21136893
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(1-cyclohexylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OC1(C2CCCCC2)C=CCCC1)C1CC2C=CC1C2
InChIInChI=1S/C20H28O2/c21-19(18-14-15-9-10-16(18)13-15)22-20(11-5-2-6-12-20)17-7-3-1-4-8-17/h5,9-11,15-18H,1-4,6-8,12-14H2
InChIKeyPOXNATZTQCOLLI-UHFFFAOYSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-cyclopentylcyclohexyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21136903
(1-cyclohexylcyclohex-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;(1-cyclohexylcyclohexyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;bis((1-cyclohexylcyclopentyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate)
CID 162019412
(2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18346400
[(2S)-2-methyloxolan-2-yl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 124638032
[1-(furan-2-yl)cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58734452
bis(ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate);tricyclo[5.2.1.02,6]decane
CID 158217531
2-bicyclo[2.2.1]hept-5-enyl(cyclohexyl)methanone
CID 139915065
(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 20681966
1-(2-cyclohexylpropan-2-yl)bicyclo[2.2.1]hept-2-ene;(1-methylcyclohexyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 159301028
(2-prop-2-enyl-2-adamantyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 66779072
methyl (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964695
(1-cyclopropylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate
CID 59815513

Frequently Asked Questions

What is the IUPAC name of (1-cyclohexylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1-cyclohexylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 21136893) is (1-cyclohexylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1-cyclohexylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1-cyclohexylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OC1(C2CCCCC2)C=CCCC1)C1CC2C=CC1C2.
What is the InChIKey of (1-cyclohexylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is POXNATZTQCOLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2/c21-19(18-14-15-9-10-16(18)13-15)22-20(11-5-2-6-12-20)17-7-3-1-4-8-17/h5,9-11,15-18H,1-4,6-8,12-14H2.
What are the key properties of (1-cyclohexylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1-cyclohexylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 300.44 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 21136893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).