4-oxo-3-phenylmethoxycarbonylpent-2-enoic acid

C13H12O5 — CID 72683342

IUPAC4-oxo-3-phenylmethoxycarbonylpent-2-enoic acid
SMILESCC(=O)C(=CC(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C13H12O5/c1-9(14)11(7-12(15)16)13(17)18-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16)
InChIKeyPOZYKVXZAFXFBR-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.33
Rot. Bonds5

About 4-oxo-3-phenylmethoxycarbonylpent-2-enoic acid

4-oxo-3-phenylmethoxycarbonylpent-2-enoic acid (PubChem CID 72683342) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is 4-oxo-3-phenylmethoxycarbonylpent-2-enoic acid.

Molecular Properties

Compound Name4-oxo-3-phenylmethoxycarbonylpent-2-enoic acid
PubChem CID72683342
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name4-oxo-3-phenylmethoxycarbonylpent-2-enoic acid
SMILESCC(=O)C(=CC(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C13H12O5/c1-9(14)11(7-12(15)16)13(17)18-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16)
InChIKeyPOZYKVXZAFXFBR-UHFFFAOYSA-N
XLogP1.33
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-phenylmethoxybut-2-enoic acid
CID 101194164
dibenzyl 2-(ethoxymethylidene)propanedioate
CID 70388369
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019
dibenzyl (E)-2-methyl-4-methylidenepent-2-enedioate
CID 166766307
3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate
CID 14168531
dibenzyl 2-(3-methylbutylidene)propanedioate
CID 68653947
benzyl acetate
CID 8785
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
benzyl 2-methyl-4-phenylbut-2-enoate
CID 56992383
phenylmethoxycarbonyl 2-methylbut-2-enoate
CID 174154579
benzyl 4-chloro-2-methylbut-2-enoate
CID 85204494
(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoic acid
CID 6916903

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-phenylmethoxycarbonylpent-2-enoic acid?
The IUPAC name of 4-oxo-3-phenylmethoxycarbonylpent-2-enoic acid (CID 72683342) is 4-oxo-3-phenylmethoxycarbonylpent-2-enoic acid.
What is the SMILES notation for 4-oxo-3-phenylmethoxycarbonylpent-2-enoic acid?
The canonical SMILES for 4-oxo-3-phenylmethoxycarbonylpent-2-enoic acid is CC(=O)C(=CC(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of 4-oxo-3-phenylmethoxycarbonylpent-2-enoic acid?
The InChIKey is POZYKVXZAFXFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-9(14)11(7-12(15)16)13(17)18-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16).
What are the key properties of 4-oxo-3-phenylmethoxycarbonylpent-2-enoic acid?
4-oxo-3-phenylmethoxycarbonylpent-2-enoic acid has a molecular weight of 248.23 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-phenylmethoxycarbonylpent-2-enoic acid is sourced from PubChem (CID 72683342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).