[(1R,2S,4R,5R)-5-cyclohex-3-en-1-yl-2-bicyclo[2.2.1]heptanyl] butanoate

C17H26O2 — CID 11129123

IUPAC[(1R,2S,4R,5R)-5-cyclohex-3-en-1-yl-2-bicyclo[2.2.1]heptanyl] butanoate
SMILESCCCC(=O)O[C@H]1C[C@H]2C[C@@H]1C[C@@H]2C1CC=CCC1
InChIInChI=1S/C17H26O2/c1-2-6-17(18)19-16-11-13-9-14(16)10-15(13)12-7-4-3-5-8-12/h3-4,12-16H,2,5-11H2,1H3/t12?,13-,14-,15-,16+/m1/s1
InChIKeyVWMMHFHYMDLRIW-ZOSGLXAKSA-N
MW262.39 g/mol
LogP4.10
Rot. Bonds4

About [(1R,2S,4R,5R)-5-cyclohex-3-en-1-yl-2-bicyclo[2.2.1]heptanyl] butanoate

[(1R,2S,4R,5R)-5-cyclohex-3-en-1-yl-2-bicyclo[2.2.1]heptanyl] butanoate (PubChem CID 11129123) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is [(1R,2S,4R,5R)-5-cyclohex-3-en-1-yl-2-bicyclo[2.2.1]heptanyl] butanoate.

Molecular Properties

Compound Name[(1R,2S,4R,5R)-5-cyclohex-3-en-1-yl-2-bicyclo[2.2.1]heptanyl] butanoate
PubChem CID11129123
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name[(1R,2S,4R,5R)-5-cyclohex-3-en-1-yl-2-bicyclo[2.2.1]heptanyl] butanoate
SMILESCCCC(=O)O[C@H]1C[C@H]2C[C@@H]1C[C@@H]2C1CC=CCC1
InChIInChI=1S/C17H26O2/c1-2-6-17(18)19-16-11-13-9-14(16)10-15(13)12-7-4-3-5-8-12/h3-4,12-16H,2,5-11H2,1H3/t12?,13-,14-,15-,16+/m1/s1
InChIKeyVWMMHFHYMDLRIW-ZOSGLXAKSA-N
XLogP4.10
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 ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5R)-5-cyclohex-3-en-1-yl-2-bicyclo[2.2.1]heptanyl] butanoate?
The IUPAC name of [(1R,2S,4R,5R)-5-cyclohex-3-en-1-yl-2-bicyclo[2.2.1]heptanyl] butanoate (CID 11129123) is [(1R,2S,4R,5R)-5-cyclohex-3-en-1-yl-2-bicyclo[2.2.1]heptanyl] butanoate.
What is the SMILES notation for [(1R,2S,4R,5R)-5-cyclohex-3-en-1-yl-2-bicyclo[2.2.1]heptanyl] butanoate?
The canonical SMILES for [(1R,2S,4R,5R)-5-cyclohex-3-en-1-yl-2-bicyclo[2.2.1]heptanyl] butanoate is CCCC(=O)O[C@H]1C[C@H]2C[C@@H]1C[C@@H]2C1CC=CCC1.
What is the InChIKey of [(1R,2S,4R,5R)-5-cyclohex-3-en-1-yl-2-bicyclo[2.2.1]heptanyl] butanoate?
The InChIKey is VWMMHFHYMDLRIW-ZOSGLXAKSA-N. The full InChI is InChI=1S/C17H26O2/c1-2-6-17(18)19-16-11-13-9-14(16)10-15(13)12-7-4-3-5-8-12/h3-4,12-16H,2,5-11H2,1H3/t12?,13-,14-,15-,16+/m1/s1.
What are the key properties of [(1R,2S,4R,5R)-5-cyclohex-3-en-1-yl-2-bicyclo[2.2.1]heptanyl] butanoate?
[(1R,2S,4R,5R)-5-cyclohex-3-en-1-yl-2-bicyclo[2.2.1]heptanyl] butanoate has a molecular weight of 262.39 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,5R)-5-cyclohex-3-en-1-yl-2-bicyclo[2.2.1]heptanyl] butanoate is sourced from PubChem (CID 11129123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).