4-[(1S)-cyclohex-2-en-1-yl]oxybenzoate

C13H13O3- — CID 7343247

IUPAC4-[(1S)-cyclohex-2-en-1-yl]oxybenzoate
SMILESO=C([O-])c1ccc(O[C@@H]2C=CCCC2)cc1
InChIInChI=1S/C13H14O3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h2,4,6-9,11H,1,3,5H2,(H,14,15)/p-1/t11-/m1/s1
InChIKeyPDVBRFKIRWATOO-LLVKDONJSA-M
MW217.24 g/mol
LogP1.54
Rot. Bonds3

About 4-[(1S)-cyclohex-2-en-1-yl]oxybenzoate

4-[(1S)-cyclohex-2-en-1-yl]oxybenzoate (PubChem CID 7343247) has the molecular formula C13H13O3- and a molecular weight of 217.24 g/mol. Its IUPAC name is 4-[(1S)-cyclohex-2-en-1-yl]oxybenzoate.

Molecular Properties

Compound Name4-[(1S)-cyclohex-2-en-1-yl]oxybenzoate
PubChem CID7343247
Molecular FormulaC13H13O3-
Molecular Weight217.24 g/mol
Exact Mass217.09
IUPAC Name4-[(1S)-cyclohex-2-en-1-yl]oxybenzoate
SMILESO=C([O-])c1ccc(O[C@@H]2C=CCCC2)cc1
InChIInChI=1S/C13H14O3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h2,4,6-9,11H,1,3,5H2,(H,14,15)/p-1/t11-/m1/s1
InChIKeyPDVBRFKIRWATOO-LLVKDONJSA-M
XLogP1.54
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[(1S)-cyclohex-2-en-1-yl]oxybenzoate?
The IUPAC name of 4-[(1S)-cyclohex-2-en-1-yl]oxybenzoate (CID 7343247) is 4-[(1S)-cyclohex-2-en-1-yl]oxybenzoate.
What is the SMILES notation for 4-[(1S)-cyclohex-2-en-1-yl]oxybenzoate?
The canonical SMILES for 4-[(1S)-cyclohex-2-en-1-yl]oxybenzoate is O=C([O-])c1ccc(O[C@@H]2C=CCCC2)cc1.
What is the InChIKey of 4-[(1S)-cyclohex-2-en-1-yl]oxybenzoate?
The InChIKey is PDVBRFKIRWATOO-LLVKDONJSA-M. The full InChI is InChI=1S/C13H14O3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h2,4,6-9,11H,1,3,5H2,(H,14,15)/p-1/t11-/m1/s1.
What are the key properties of 4-[(1S)-cyclohex-2-en-1-yl]oxybenzoate?
4-[(1S)-cyclohex-2-en-1-yl]oxybenzoate has a molecular weight of 217.24 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-cyclohex-2-en-1-yl]oxybenzoate is sourced from PubChem (CID 7343247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).