methyl (E)-3-oxo-9-phenoxynon-7-enoate

C16H20O4 — CID 12827967

IUPACmethyl (E)-3-oxo-9-phenoxynon-7-enoate
SMILESCOC(=O)CC(=O)CCC/C=C/COc1ccccc1
InChIInChI=1S/C16H20O4/c1-19-16(18)13-14(17)9-5-2-3-8-12-20-15-10-6-4-7-11-15/h3-4,6-8,10-11H,2,5,9,12-13H2,1H3/b8-3+
InChIKeyYSQZQIUDSIEUDL-FPYGCLRLSA-N
MW276.33 g/mol
LogP2.92
Rot. Bonds9

About methyl (E)-3-oxo-9-phenoxynon-7-enoate

methyl (E)-3-oxo-9-phenoxynon-7-enoate (PubChem CID 12827967) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is methyl (E)-3-oxo-9-phenoxynon-7-enoate.

Molecular Properties

Compound Namemethyl (E)-3-oxo-9-phenoxynon-7-enoate
PubChem CID12827967
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namemethyl (E)-3-oxo-9-phenoxynon-7-enoate
SMILESCOC(=O)CC(=O)CCC/C=C/COc1ccccc1
InChIInChI=1S/C16H20O4/c1-19-16(18)13-14(17)9-5-2-3-8-12-20-15-10-6-4-7-11-15/h3-4,6-8,10-11H,2,5,9,12-13H2,1H3/b8-3+
InChIKeyYSQZQIUDSIEUDL-FPYGCLRLSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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methyl 8-naphthalen-1-yloxyoct-6-enoate
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methyl (E)-8-phenyloct-4-enoate
CID 167272629
methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoate
CID 67527532
(E)-N-methyl-4-phenoxybut-2-en-1-amine
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methyl 2-(3-phenoxyprop-1-enyl)benzoate
CID 67414986
(5Z,8Z,11Z,14Z)-19-methoxy-19-oxononadeca-5,8,11,14-tetraenoic acid
CID 172653541
methyl 3-oxo-5-[(2E,4E)-5-phenylpenta-2,4-dienoxy]pentanoate
CID 146653275
methyl 11-methyl-3-oxododec-6-enoate
CID 71389368
5-methoxy-1-phenoxypentan-2-one
CID 115601921

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-oxo-9-phenoxynon-7-enoate?
The IUPAC name of methyl (E)-3-oxo-9-phenoxynon-7-enoate (CID 12827967) is methyl (E)-3-oxo-9-phenoxynon-7-enoate.
What is the SMILES notation for methyl (E)-3-oxo-9-phenoxynon-7-enoate?
The canonical SMILES for methyl (E)-3-oxo-9-phenoxynon-7-enoate is COC(=O)CC(=O)CCC/C=C/COc1ccccc1.
What is the InChIKey of methyl (E)-3-oxo-9-phenoxynon-7-enoate?
The InChIKey is YSQZQIUDSIEUDL-FPYGCLRLSA-N. The full InChI is InChI=1S/C16H20O4/c1-19-16(18)13-14(17)9-5-2-3-8-12-20-15-10-6-4-7-11-15/h3-4,6-8,10-11H,2,5,9,12-13H2,1H3/b8-3+.
What are the key properties of methyl (E)-3-oxo-9-phenoxynon-7-enoate?
methyl (E)-3-oxo-9-phenoxynon-7-enoate has a molecular weight of 276.33 g/mol, XLogP of 2.92, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-oxo-9-phenoxynon-7-enoate is sourced from PubChem (CID 12827967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).