[(1S,2S,4R,5Z)-5-ethylidene-2-bicyclo[2.2.1]heptanyl] propanoate

C12H18O2 — CID 132991791

IUPAC[(1S,2S,4R,5Z)-5-ethylidene-2-bicyclo[2.2.1]heptanyl] propanoate
SMILESC/C=C1/C[C@@H]2C[C@@H]1C[C@@H]2OC(=O)CC
InChIInChI=1S/C12H18O2/c1-3-8-5-10-6-9(8)7-11(10)14-12(13)4-2/h3,9-11H,4-7H2,1-2H3/b8-3-/t9-,10-,11+/m1/s1
InChIKeyQSWOAKOMZJLMTM-NCJWEAQRSA-N
MW194.27 g/mol
LogP2.68
Rot. Bonds2

About [(1S,2S,4R,5Z)-5-ethylidene-2-bicyclo[2.2.1]heptanyl] propanoate

[(1S,2S,4R,5Z)-5-ethylidene-2-bicyclo[2.2.1]heptanyl] propanoate (PubChem CID 132991791) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is [(1S,2S,4R,5Z)-5-ethylidene-2-bicyclo[2.2.1]heptanyl] propanoate.

Molecular Properties

Compound Name[(1S,2S,4R,5Z)-5-ethylidene-2-bicyclo[2.2.1]heptanyl] propanoate
PubChem CID132991791
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name[(1S,2S,4R,5Z)-5-ethylidene-2-bicyclo[2.2.1]heptanyl] propanoate
SMILESC/C=C1/C[C@@H]2C[C@@H]1C[C@@H]2OC(=O)CC
InChIInChI=1S/C12H18O2/c1-3-8-5-10-6-9(8)7-11(10)14-12(13)4-2/h3,9-11H,4-7H2,1-2H3/b8-3-/t9-,10-,11+/m1/s1
InChIKeyQSWOAKOMZJLMTM-NCJWEAQRSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.68
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 [(1S,2S,4R,5Z)-5-ethylidene-2-bicyclo[2.2.1]heptanyl] propanoate?
The IUPAC name of [(1S,2S,4R,5Z)-5-ethylidene-2-bicyclo[2.2.1]heptanyl] propanoate (CID 132991791) is [(1S,2S,4R,5Z)-5-ethylidene-2-bicyclo[2.2.1]heptanyl] propanoate.
What is the SMILES notation for [(1S,2S,4R,5Z)-5-ethylidene-2-bicyclo[2.2.1]heptanyl] propanoate?
The canonical SMILES for [(1S,2S,4R,5Z)-5-ethylidene-2-bicyclo[2.2.1]heptanyl] propanoate is C/C=C1/C[C@@H]2C[C@@H]1C[C@@H]2OC(=O)CC.
What is the InChIKey of [(1S,2S,4R,5Z)-5-ethylidene-2-bicyclo[2.2.1]heptanyl] propanoate?
The InChIKey is QSWOAKOMZJLMTM-NCJWEAQRSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-8-5-10-6-9(8)7-11(10)14-12(13)4-2/h3,9-11H,4-7H2,1-2H3/b8-3-/t9-,10-,11+/m1/s1.
What are the key properties of [(1S,2S,4R,5Z)-5-ethylidene-2-bicyclo[2.2.1]heptanyl] propanoate?
[(1S,2S,4R,5Z)-5-ethylidene-2-bicyclo[2.2.1]heptanyl] propanoate has a molecular weight of 194.27 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,5Z)-5-ethylidene-2-bicyclo[2.2.1]heptanyl] propanoate is sourced from PubChem (CID 132991791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).