ethyl 2-oxo-5-phenylmethoxypent-3-enoate

C14H16O4 — CID 71345997

IUPACethyl 2-oxo-5-phenylmethoxypent-3-enoate
SMILESCCOC(=O)C(=O)C=CCOCc1ccccc1
InChIInChI=1S/C14H16O4/c1-2-18-14(16)13(15)9-6-10-17-11-12-7-4-3-5-8-12/h3-9H,2,10-11H2,1H3
InChIKeyIHCSJKMAWNZOMD-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.89
Rot. Bonds7

About ethyl 2-oxo-5-phenylmethoxypent-3-enoate

ethyl 2-oxo-5-phenylmethoxypent-3-enoate (PubChem CID 71345997) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl 2-oxo-5-phenylmethoxypent-3-enoate.

Molecular Properties

Compound Nameethyl 2-oxo-5-phenylmethoxypent-3-enoate
PubChem CID71345997
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Nameethyl 2-oxo-5-phenylmethoxypent-3-enoate
SMILESCCOC(=O)C(=O)C=CCOCc1ccccc1
InChIInChI=1S/C14H16O4/c1-2-18-14(16)13(15)9-6-10-17-11-12-7-4-3-5-8-12/h3-9H,2,10-11H2,1H3
InChIKeyIHCSJKMAWNZOMD-UHFFFAOYSA-N
XLogP1.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.89
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z,4E)-6-phenylmethoxyhexa-2,4-dienoate
CID 11499739
(E)-5-phenylmethoxypent-3-en-2-one
CID 11095410
ethyl (2E,6Z)-8-phenylmethoxyocta-2,6-dienoate
CID 10084732
ethyl (E)-4-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]but-2-enoate
CID 171060040
ethyl (E)-2-isocyano-4-phenylmethoxybut-2-enoate
CID 100944476
ethyl (Z)-4-benzylsulfanyl-2-oxobut-3-enoate
CID 101018350
ethyl (E)-2-methyl-5-phenylmethoxypent-2-enoate
CID 11265152
ethyl 2-methyl-5-phenylmethoxypent-2-enoate
CID 71337058
ethyl (E,3R)-3-fluoro-6-phenylmethoxy-3-(phenylmethoxymethyl)hex-4-enoate
CID 11025483
ethyl (E,3R)-6-phenylmethoxy-3-(trifluoromethyl)hex-4-enoate
CID 102093047
3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
CID 118947180
diethyl 2-[(2E)-penta-2,4-dienyl]-2-[(E)-4-phenylmethoxybut-2-enyl]propanedioate
CID 10362725

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-5-phenylmethoxypent-3-enoate?
The IUPAC name of ethyl 2-oxo-5-phenylmethoxypent-3-enoate (CID 71345997) is ethyl 2-oxo-5-phenylmethoxypent-3-enoate.
What is the SMILES notation for ethyl 2-oxo-5-phenylmethoxypent-3-enoate?
The canonical SMILES for ethyl 2-oxo-5-phenylmethoxypent-3-enoate is CCOC(=O)C(=O)C=CCOCc1ccccc1.
What is the InChIKey of ethyl 2-oxo-5-phenylmethoxypent-3-enoate?
The InChIKey is IHCSJKMAWNZOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-2-18-14(16)13(15)9-6-10-17-11-12-7-4-3-5-8-12/h3-9H,2,10-11H2,1H3.
What are the key properties of ethyl 2-oxo-5-phenylmethoxypent-3-enoate?
ethyl 2-oxo-5-phenylmethoxypent-3-enoate has a molecular weight of 248.28 g/mol, XLogP of 1.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-5-phenylmethoxypent-3-enoate is sourced from PubChem (CID 71345997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).