(2-methyl-5-oxopenta-1,3-dienyl) benzoate

C13H12O3 — CID 71364117

IUPAC(2-methyl-5-oxopenta-1,3-dienyl) benzoate
SMILESCC(C=CC=O)=COC(=O)c1ccccc1
InChIInChI=1S/C13H12O3/c1-11(6-5-9-14)10-16-13(15)12-7-3-2-4-8-12/h2-10H,1H3
InChIKeyOWFXMJGJSGEZHZ-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.50
Rot. Bonds4

About (2-methyl-5-oxopenta-1,3-dienyl) benzoate

(2-methyl-5-oxopenta-1,3-dienyl) benzoate (PubChem CID 71364117) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is (2-methyl-5-oxopenta-1,3-dienyl) benzoate.

Molecular Properties

Compound Name(2-methyl-5-oxopenta-1,3-dienyl) benzoate
PubChem CID71364117
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name(2-methyl-5-oxopenta-1,3-dienyl) benzoate
SMILESCC(C=CC=O)=COC(=O)c1ccccc1
InChIInChI=1S/C13H12O3/c1-11(6-5-9-14)10-16-13(15)12-7-3-2-4-8-12/h2-10H,1H3
InChIKeyOWFXMJGJSGEZHZ-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylprop-1-enyl benzoate
CID 10487501
(2E,4E)-5-benzoyloxypenta-2,4-dienoic acid
CID 12840355
ethenyl benzoate;2-methylprop-1-ene
CID 174957134
[(1Z,3Z)-4-methoxybuta-1,3-dienyl] benzoate
CID 102600427
[(Z)-prop-1-enyl] benzoate
CID 11412549
ethenyl benzoate
CID 158178912
2-methoxyethenyl benzoate
CID 68559568
[(Z)-2-hydroxyhex-1-enyl] benzoate
CID 153325753
[(E)-4-oxobut-2-enyl] benzoate
CID 10943265
CID 69279397
CID 69279397
[(2S,3E,5E)-7-oxohepta-3,5-dien-2-yl] benzoate
CID 10657084
[2-[(E)-3-oxoprop-1-enyl]phenyl] benzoate
CID 10467367

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-oxopenta-1,3-dienyl) benzoate?
The IUPAC name of (2-methyl-5-oxopenta-1,3-dienyl) benzoate (CID 71364117) is (2-methyl-5-oxopenta-1,3-dienyl) benzoate.
What is the SMILES notation for (2-methyl-5-oxopenta-1,3-dienyl) benzoate?
The canonical SMILES for (2-methyl-5-oxopenta-1,3-dienyl) benzoate is CC(C=CC=O)=COC(=O)c1ccccc1.
What is the InChIKey of (2-methyl-5-oxopenta-1,3-dienyl) benzoate?
The InChIKey is OWFXMJGJSGEZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c1-11(6-5-9-14)10-16-13(15)12-7-3-2-4-8-12/h2-10H,1H3.
What are the key properties of (2-methyl-5-oxopenta-1,3-dienyl) benzoate?
(2-methyl-5-oxopenta-1,3-dienyl) benzoate has a molecular weight of 216.24 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-oxopenta-1,3-dienyl) benzoate is sourced from PubChem (CID 71364117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).