[(1R,2R,5S,6S)-1-tricyclo[4.3.1.12,5]undecanyl] butanoate

C15H24O2 — CID 125470294

IUPAC[(1R,2R,5S,6S)-1-tricyclo[4.3.1.12,5]undecanyl] butanoate
SMILESCCCC(=O)O[C@]12CCC[C@@H](C1)[C@H]1CC[C@@H]2C1
InChIInChI=1S/C15H24O2/c1-2-4-14(16)17-15-8-3-5-12(10-15)11-6-7-13(15)9-11/h11-13H,2-10H2,1H3/t11-,12-,13+,15+/m0/s1
InChIKeyZMJCBWFCGLBYSH-RMRHIDDWSA-N
MW236.35 g/mol
LogP3.69
Rot. Bonds3

About [(1R,2R,5S,6S)-1-tricyclo[4.3.1.12,5]undecanyl] butanoate

[(1R,2R,5S,6S)-1-tricyclo[4.3.1.12,5]undecanyl] butanoate (PubChem CID 125470294) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is [(1R,2R,5S,6S)-1-tricyclo[4.3.1.12,5]undecanyl] butanoate.

Molecular Properties

Compound Name[(1R,2R,5S,6S)-1-tricyclo[4.3.1.12,5]undecanyl] butanoate
PubChem CID125470294
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name[(1R,2R,5S,6S)-1-tricyclo[4.3.1.12,5]undecanyl] butanoate
SMILESCCCC(=O)O[C@]12CCC[C@@H](C1)[C@H]1CC[C@@H]2C1
InChIInChI=1S/C15H24O2/c1-2-4-14(16)17-15-8-3-5-12(10-15)11-6-7-13(15)9-11/h11-13H,2-10H2,1H3/t11-,12-,13+,15+/m0/s1
InChIKeyZMJCBWFCGLBYSH-RMRHIDDWSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,6S)-1-tricyclo[4.3.1.12,5]undecanyl] butanoate?
The IUPAC name of [(1R,2R,5S,6S)-1-tricyclo[4.3.1.12,5]undecanyl] butanoate (CID 125470294) is [(1R,2R,5S,6S)-1-tricyclo[4.3.1.12,5]undecanyl] butanoate.
What is the SMILES notation for [(1R,2R,5S,6S)-1-tricyclo[4.3.1.12,5]undecanyl] butanoate?
The canonical SMILES for [(1R,2R,5S,6S)-1-tricyclo[4.3.1.12,5]undecanyl] butanoate is CCCC(=O)O[C@]12CCC[C@@H](C1)[C@H]1CC[C@@H]2C1.
What is the InChIKey of [(1R,2R,5S,6S)-1-tricyclo[4.3.1.12,5]undecanyl] butanoate?
The InChIKey is ZMJCBWFCGLBYSH-RMRHIDDWSA-N. The full InChI is InChI=1S/C15H24O2/c1-2-4-14(16)17-15-8-3-5-12(10-15)11-6-7-13(15)9-11/h11-13H,2-10H2,1H3/t11-,12-,13+,15+/m0/s1.
What are the key properties of [(1R,2R,5S,6S)-1-tricyclo[4.3.1.12,5]undecanyl] butanoate?
[(1R,2R,5S,6S)-1-tricyclo[4.3.1.12,5]undecanyl] butanoate has a molecular weight of 236.35 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S,6S)-1-tricyclo[4.3.1.12,5]undecanyl] butanoate is sourced from PubChem (CID 125470294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).