[(2S,3E,5E)-7-oxohepta-3,5-dien-2-yl] benzoate

C14H14O3 — CID 10657084

IUPAC[(2S,3E,5E)-7-oxohepta-3,5-dien-2-yl] benzoate
SMILESC[C@@H](/C=C/C=C/C=O)OC(=O)c1ccccc1
InChIInChI=1S/C14H14O3/c1-12(8-4-3-7-11-15)17-14(16)13-9-5-2-6-10-13/h2-12H,1H3/b7-3+,8-4+/t12-/m0/s1
InChIKeyCSSCMGCARAPOOO-GFZPSCPVSA-N
MW230.26 g/mol
LogP2.54
Rot. Bonds5

About [(2S,3E,5E)-7-oxohepta-3,5-dien-2-yl] benzoate

[(2S,3E,5E)-7-oxohepta-3,5-dien-2-yl] benzoate (PubChem CID 10657084) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is [(2S,3E,5E)-7-oxohepta-3,5-dien-2-yl] benzoate.

Molecular Properties

Compound Name[(2S,3E,5E)-7-oxohepta-3,5-dien-2-yl] benzoate
PubChem CID10657084
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name[(2S,3E,5E)-7-oxohepta-3,5-dien-2-yl] benzoate
SMILESC[C@@H](/C=C/C=C/C=O)OC(=O)c1ccccc1
InChIInChI=1S/C14H14O3/c1-12(8-4-3-7-11-15)17-14(16)13-9-5-2-6-10-13/h2-12H,1H3/b7-3+,8-4+/t12-/m0/s1
InChIKeyCSSCMGCARAPOOO-GFZPSCPVSA-N
XLogP2.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

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CID 569862

Frequently Asked Questions

What is the IUPAC name of [(2S,3E,5E)-7-oxohepta-3,5-dien-2-yl] benzoate?
The IUPAC name of [(2S,3E,5E)-7-oxohepta-3,5-dien-2-yl] benzoate (CID 10657084) is [(2S,3E,5E)-7-oxohepta-3,5-dien-2-yl] benzoate.
What is the SMILES notation for [(2S,3E,5E)-7-oxohepta-3,5-dien-2-yl] benzoate?
The canonical SMILES for [(2S,3E,5E)-7-oxohepta-3,5-dien-2-yl] benzoate is C[C@@H](/C=C/C=C/C=O)OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3E,5E)-7-oxohepta-3,5-dien-2-yl] benzoate?
The InChIKey is CSSCMGCARAPOOO-GFZPSCPVSA-N. The full InChI is InChI=1S/C14H14O3/c1-12(8-4-3-7-11-15)17-14(16)13-9-5-2-6-10-13/h2-12H,1H3/b7-3+,8-4+/t12-/m0/s1.
What are the key properties of [(2S,3E,5E)-7-oxohepta-3,5-dien-2-yl] benzoate?
[(2S,3E,5E)-7-oxohepta-3,5-dien-2-yl] benzoate has a molecular weight of 230.26 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3E,5E)-7-oxohepta-3,5-dien-2-yl] benzoate is sourced from PubChem (CID 10657084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).