propyl (1S,2R,3R,4R)-3-cyclohexylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C17H26O2 — CID 10563458

IUPACpropyl (1S,2R,3R,4R)-3-cyclohexylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCOC(=O)[C@H]1[C@H](C2CCCCC2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C17H26O2/c1-2-10-19-17(18)16-14-9-8-13(11-14)15(16)12-6-4-3-5-7-12/h8-9,12-16H,2-7,10-11H2,1H3/t13-,14+,15+,16+/m0/s1
InChIKeyKUDOSIXUUYLMHX-ZJIFWQFVSA-N
MW262.39 g/mol
LogP3.96
Rot. Bonds4

About propyl (1S,2R,3R,4R)-3-cyclohexylbicyclo[2.2.1]hept-5-ene-2-carboxylate

propyl (1S,2R,3R,4R)-3-cyclohexylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 10563458) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is propyl (1S,2R,3R,4R)-3-cyclohexylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namepropyl (1S,2R,3R,4R)-3-cyclohexylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID10563458
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Namepropyl (1S,2R,3R,4R)-3-cyclohexylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCOC(=O)[C@H]1[C@H](C2CCCCC2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C17H26O2/c1-2-10-19-17(18)16-14-9-8-13(11-14)15(16)12-6-4-3-5-7-12/h8-9,12-16H,2-7,10-11H2,1H3/t13-,14+,15+,16+/m0/s1
InChIKeyKUDOSIXUUYLMHX-ZJIFWQFVSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze propyl (1S,2R,3R,4R)-3-cyclohexylbicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Related Compounds

methyl (1R,3R,4S)-3-[3-[(1R,2S,4S)-3-methoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59062189
tripropyl cyclopropane-1,2,3-tricarboxylate
CID 177455130
ethyl (1R,2S,3S,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102174206
dipropyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,4-dicarboxylate
CID 139750555
heptadecyl 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59913011
bis[2-(dimethylamino)ethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 67291911
2-hydroxyethyl 3-ethylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68584016
dihexyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 171777447
ethyl (1R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 46835766
ethyl (1R,2R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 86327414
ethyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11886809
(1S,2S,3S,4R)-3-ethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13005433

Frequently Asked Questions

What is the IUPAC name of propyl (1S,2R,3R,4R)-3-cyclohexylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of propyl (1S,2R,3R,4R)-3-cyclohexylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 10563458) is propyl (1S,2R,3R,4R)-3-cyclohexylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for propyl (1S,2R,3R,4R)-3-cyclohexylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for propyl (1S,2R,3R,4R)-3-cyclohexylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CCCOC(=O)[C@H]1[C@H](C2CCCCC2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of propyl (1S,2R,3R,4R)-3-cyclohexylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is KUDOSIXUUYLMHX-ZJIFWQFVSA-N. The full InChI is InChI=1S/C17H26O2/c1-2-10-19-17(18)16-14-9-8-13(11-14)15(16)12-6-4-3-5-7-12/h8-9,12-16H,2-7,10-11H2,1H3/t13-,14+,15+,16+/m0/s1.
What are the key properties of propyl (1S,2R,3R,4R)-3-cyclohexylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
propyl (1S,2R,3R,4R)-3-cyclohexylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 262.39 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (1S,2R,3R,4R)-3-cyclohexylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 10563458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).