(5-benzoyloxy-4-oxohex-5-en-2-yl) benzoate

C20H18O5 — CID 135013752

IUPAC(5-benzoyloxy-4-oxohex-5-en-2-yl) benzoate
SMILESC=C(OC(=O)c1ccccc1)C(=O)CC(C)OC(=O)c1ccccc1
InChIInChI=1S/C20H18O5/c1-14(24-19(22)16-9-5-3-6-10-16)13-18(21)15(2)25-20(23)17-11-7-4-8-12-17/h3-12,14H,2,13H2,1H3
InChIKeyUUIOGJWRAMRPMX-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.56
Rot. Bonds7

About (5-benzoyloxy-4-oxohex-5-en-2-yl) benzoate

(5-benzoyloxy-4-oxohex-5-en-2-yl) benzoate (PubChem CID 135013752) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is (5-benzoyloxy-4-oxohex-5-en-2-yl) benzoate.

Molecular Properties

Compound Name(5-benzoyloxy-4-oxohex-5-en-2-yl) benzoate
PubChem CID135013752
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name(5-benzoyloxy-4-oxohex-5-en-2-yl) benzoate
SMILESC=C(OC(=O)c1ccccc1)C(=O)CC(C)OC(=O)c1ccccc1
InChIInChI=1S/C20H18O5/c1-14(24-19(22)16-9-5-3-6-10-16)13-18(21)15(2)25-20(23)17-11-7-4-8-12-17/h3-12,14H,2,13H2,1H3
InChIKeyUUIOGJWRAMRPMX-UHFFFAOYSA-N
XLogP3.56
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-oxobut-1-en-2-yl benzoate
CID 12671077
[(2S)-pentan-2-yl] benzoate
CID 101019298
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
1-(2-methylprop-2-enoylamino)propan-2-yl benzoate
CID 152756749
1-benzoylperoxypropan-2-yl benzoate
CID 175513779
1-phenoxypropan-2-yl benzoate
CID 59854364
benzoyl benzoate;2-ethoxyprop-2-enoic acid
CID 175592406
1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435
4,4-dimethoxybutan-2-yl benzoate
CID 10657559
[5-(1,3-dioxoisoindol-2-yl)-3-oxopent-1-en-2-yl] benzoate
CID 101466449
4-(2-oxo-2-phenylacetyl)oxypentan-2-yl benzoate
CID 90416875
(5-hydroxy-5-methylhexan-2-yl) benzoate
CID 154709483

Frequently Asked Questions

What is the IUPAC name of (5-benzoyloxy-4-oxohex-5-en-2-yl) benzoate?
The IUPAC name of (5-benzoyloxy-4-oxohex-5-en-2-yl) benzoate (CID 135013752) is (5-benzoyloxy-4-oxohex-5-en-2-yl) benzoate.
What is the SMILES notation for (5-benzoyloxy-4-oxohex-5-en-2-yl) benzoate?
The canonical SMILES for (5-benzoyloxy-4-oxohex-5-en-2-yl) benzoate is C=C(OC(=O)c1ccccc1)C(=O)CC(C)OC(=O)c1ccccc1.
What is the InChIKey of (5-benzoyloxy-4-oxohex-5-en-2-yl) benzoate?
The InChIKey is UUIOGJWRAMRPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-14(24-19(22)16-9-5-3-6-10-16)13-18(21)15(2)25-20(23)17-11-7-4-8-12-17/h3-12,14H,2,13H2,1H3.
What are the key properties of (5-benzoyloxy-4-oxohex-5-en-2-yl) benzoate?
(5-benzoyloxy-4-oxohex-5-en-2-yl) benzoate has a molecular weight of 338.36 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzoyloxy-4-oxohex-5-en-2-yl) benzoate is sourced from PubChem (CID 135013752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).