2-bicyclo[2.2.0]hexa-1(4),2,5-trienyl benzoate

C13H8O2 — CID 19830736

IUPAC2-bicyclo[2.2.0]hexa-1(4),2,5-trienyl benzoate
SMILESO=C(Oc1cc2ccc1=2)c1ccccc1
InChIInChI=1S/C13H8O2/c14-13(9-4-2-1-3-5-9)15-12-8-10-6-7-11(10)12/h1-8H
InChIKeyHCZUTAUHMQRZMG-UHFFFAOYSA-N
MW196.20 g/mol
LogP2.51
Rot. Bonds2

About 2-bicyclo[2.2.0]hexa-1(4),2,5-trienyl benzoate

2-bicyclo[2.2.0]hexa-1(4),2,5-trienyl benzoate (PubChem CID 19830736) has the molecular formula C13H8O2 and a molecular weight of 196.20 g/mol. Its IUPAC name is 2-bicyclo[2.2.0]hexa-1(4),2,5-trienyl benzoate.

Molecular Properties

Compound Name2-bicyclo[2.2.0]hexa-1(4),2,5-trienyl benzoate
PubChem CID19830736
Molecular FormulaC13H8O2
Molecular Weight196.20 g/mol
Exact Mass196.05
IUPAC Name2-bicyclo[2.2.0]hexa-1(4),2,5-trienyl benzoate
SMILESO=C(Oc1cc2ccc1=2)c1ccccc1
InChIInChI=1S/C13H8O2/c14-13(9-4-2-1-3-5-9)15-12-8-10-6-7-11(10)12/h1-8H
InChIKeyHCZUTAUHMQRZMG-UHFFFAOYSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-benzoyloxy-4-tert-butyl-5-methylphenyl) benzoate
CID 172852999
(5-amino-2-hydroxyphenyl) benzoate
CID 12648522
(5-benzoyloxy-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) benzoate
CID 174180148
2-bicyclo[2.2.0]hexa-1(4),2,5-trienyl(phenyl)methanone
CID 19106285
(3-benzoyloxy-4-chlorophenyl) benzoate
CID 102086549
(12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate
CID 100914359
(4-benzoyloxy-3-bromophenyl) benzoate
CID 1103889
[2-(2-benzoyloxy-4,5-dibromobenzoyl)-4,5-dibromophenyl] benzoate
CID 141250024
[2-(2-hydroxyphenyl)phenyl] benzoate
CID 14400054
[2-[[(2-benzoyloxy-5-methylphenyl)methyl-methylamino]methyl]-4-methylphenyl] benzoate
CID 100999769
[2-[(3-benzoyloxy-2-pyridinyl)disulfanyl]-3-pyridinyl] benzoate
CID 570399
3-benzoyloxy-4-phenylbenzoic acid
CID 19859975

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.0]hexa-1(4),2,5-trienyl benzoate?
The IUPAC name of 2-bicyclo[2.2.0]hexa-1(4),2,5-trienyl benzoate (CID 19830736) is 2-bicyclo[2.2.0]hexa-1(4),2,5-trienyl benzoate.
What is the SMILES notation for 2-bicyclo[2.2.0]hexa-1(4),2,5-trienyl benzoate?
The canonical SMILES for 2-bicyclo[2.2.0]hexa-1(4),2,5-trienyl benzoate is O=C(Oc1cc2ccc1=2)c1ccccc1.
What is the InChIKey of 2-bicyclo[2.2.0]hexa-1(4),2,5-trienyl benzoate?
The InChIKey is HCZUTAUHMQRZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O2/c14-13(9-4-2-1-3-5-9)15-12-8-10-6-7-11(10)12/h1-8H.
What are the key properties of 2-bicyclo[2.2.0]hexa-1(4),2,5-trienyl benzoate?
2-bicyclo[2.2.0]hexa-1(4),2,5-trienyl benzoate has a molecular weight of 196.20 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.0]hexa-1(4),2,5-trienyl benzoate is sourced from PubChem (CID 19830736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).