[(E)-3-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-en-2-yl] benzoate

C16H20O4 — CID 155661401

IUPAC[(E)-3-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-en-2-yl] benzoate
SMILESCC(OC(=O)c1ccccc1)/C(=C\C=O)OC(C)(C)C
InChIInChI=1S/C16H20O4/c1-12(14(10-11-17)20-16(2,3)4)19-15(18)13-8-6-5-7-9-13/h5-12H,1-4H3/b14-10+
InChIKeyKRSGVIFXHUQQQW-GXDHUFHOSA-N
MW276.33 g/mol
LogP3.13
Rot. Bonds5

About [(E)-3-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-en-2-yl] benzoate

[(E)-3-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-en-2-yl] benzoate (PubChem CID 155661401) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is [(E)-3-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-en-2-yl] benzoate.

Molecular Properties

Compound Name[(E)-3-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-en-2-yl] benzoate
PubChem CID155661401
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name[(E)-3-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-en-2-yl] benzoate
SMILESCC(OC(=O)c1ccccc1)/C(=C\C=O)OC(C)(C)C
InChIInChI=1S/C16H20O4/c1-12(14(10-11-17)20-16(2,3)4)19-15(18)13-8-6-5-7-9-13/h5-12H,1-4H3/b14-10+
InChIKeyKRSGVIFXHUQQQW-GXDHUFHOSA-N
XLogP3.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(2R,3R)-2,3-dibenzoyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 14143478
(2-benzoyloxy-2,5-dimethylhexan-3-yl) benzoate
CID 23125850
CID 162139404
CID 162139404
(3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate
CID 21302045
tert-butyl 4-[amino(benzoyloxy)methyl]benzoate
CID 66966812
1,1,1-trichloropropan-2-yl benzoate
CID 569862
(2-methyl-3-oxo-1-phenylpropyl) benzoate
CID 122223711
1-formamidoethyl benzoate
CID 175311780
[(2S,3E,5E)-7-oxohepta-3,5-dien-2-yl] benzoate
CID 10657084
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
[(Z)-4-phenylbut-3-en-2-yl] benzoate
CID 10444919
1-phenylethyl benzoate
CID 174857426

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-en-2-yl] benzoate?
The IUPAC name of [(E)-3-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-en-2-yl] benzoate (CID 155661401) is [(E)-3-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-en-2-yl] benzoate.
What is the SMILES notation for [(E)-3-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-en-2-yl] benzoate?
The canonical SMILES for [(E)-3-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-en-2-yl] benzoate is CC(OC(=O)c1ccccc1)/C(=C\C=O)OC(C)(C)C.
What is the InChIKey of [(E)-3-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-en-2-yl] benzoate?
The InChIKey is KRSGVIFXHUQQQW-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H20O4/c1-12(14(10-11-17)20-16(2,3)4)19-15(18)13-8-6-5-7-9-13/h5-12H,1-4H3/b14-10+.
What are the key properties of [(E)-3-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-en-2-yl] benzoate?
[(E)-3-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-en-2-yl] benzoate has a molecular weight of 276.33 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-en-2-yl] benzoate is sourced from PubChem (CID 155661401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).