[(E)-5-phenylmethoxypent-2-enyl] 2-oxobutanoate

C16H20O4 — CID 23649615

IUPAC[(E)-5-phenylmethoxypent-2-enyl] 2-oxobutanoate
SMILESCCC(=O)C(=O)OC/C=C/CCOCc1ccccc1
InChIInChI=1S/C16H20O4/c1-2-15(17)16(18)20-12-8-4-7-11-19-13-14-9-5-3-6-10-14/h3-6,8-10H,2,7,11-13H2,1H3/b8-4+
InChIKeyLEOZZAQRLFNKON-XBXARRHUSA-N
MW276.33 g/mol
LogP2.67
Rot. Bonds9

About [(E)-5-phenylmethoxypent-2-enyl] 2-oxobutanoate

[(E)-5-phenylmethoxypent-2-enyl] 2-oxobutanoate (PubChem CID 23649615) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is [(E)-5-phenylmethoxypent-2-enyl] 2-oxobutanoate.

Molecular Properties

Compound Name[(E)-5-phenylmethoxypent-2-enyl] 2-oxobutanoate
PubChem CID23649615
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name[(E)-5-phenylmethoxypent-2-enyl] 2-oxobutanoate
SMILESCCC(=O)C(=O)OC/C=C/CCOCc1ccccc1
InChIInChI=1S/C16H20O4/c1-2-15(17)16(18)20-12-8-4-7-11-19-13-14-9-5-3-6-10-14/h3-6,8-10H,2,7,11-13H2,1H3/b8-4+
InChIKeyLEOZZAQRLFNKON-XBXARRHUSA-N
XLogP2.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(E)-5-phenylmethoxypent-2-enoxy]methylbenzene
CID 10333986
1-phenylmethoxyhexane-3,4-dione
CID 561127
[(Z)-pent-3-enoxy]methylbenzene
CID 13428364
ethyl 2-methyl-5-phenylmethoxypent-2-enoate
CID 71337058
ethyl (E)-2-methyl-5-phenylmethoxypent-2-enoate
CID 11265152
ethyl (2E,6Z)-8-phenylmethoxyocta-2,6-dienoate
CID 10084732
(E)-6-phenylmethoxy-N,N-di(propan-2-yl)hex-3-enamide
CID 134838858
(Z)-6-(phenylmethoxymethoxy)hex-3-en-1-ol
CID 163205191
(Z)-5-hydroxy-1-phenylmethoxyhept-4-en-3-one
CID 58700020
ethyl (E)-4-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]but-2-enoate
CID 171060040
benzyl 2-oxodecanoate
CID 18370296
ethyl 2-oxo-5-phenylmethoxypent-3-enoate
CID 71345997

Frequently Asked Questions

What is the IUPAC name of [(E)-5-phenylmethoxypent-2-enyl] 2-oxobutanoate?
The IUPAC name of [(E)-5-phenylmethoxypent-2-enyl] 2-oxobutanoate (CID 23649615) is [(E)-5-phenylmethoxypent-2-enyl] 2-oxobutanoate.
What is the SMILES notation for [(E)-5-phenylmethoxypent-2-enyl] 2-oxobutanoate?
The canonical SMILES for [(E)-5-phenylmethoxypent-2-enyl] 2-oxobutanoate is CCC(=O)C(=O)OC/C=C/CCOCc1ccccc1.
What is the InChIKey of [(E)-5-phenylmethoxypent-2-enyl] 2-oxobutanoate?
The InChIKey is LEOZZAQRLFNKON-XBXARRHUSA-N. The full InChI is InChI=1S/C16H20O4/c1-2-15(17)16(18)20-12-8-4-7-11-19-13-14-9-5-3-6-10-14/h3-6,8-10H,2,7,11-13H2,1H3/b8-4+.
What are the key properties of [(E)-5-phenylmethoxypent-2-enyl] 2-oxobutanoate?
[(E)-5-phenylmethoxypent-2-enyl] 2-oxobutanoate has a molecular weight of 276.33 g/mol, XLogP of 2.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-phenylmethoxypent-2-enyl] 2-oxobutanoate is sourced from PubChem (CID 23649615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).