6-(4-methoxyphenyl)-4-oxohex-5-en-2-ynoic acid

C13H10O4 — CID 54521185

IUPAC6-(4-methoxyphenyl)-4-oxohex-5-en-2-ynoic acid
SMILESCOc1ccc(C=CC(=O)C#CC(=O)O)cc1
InChIInChI=1S/C13H10O4/c1-17-12-7-3-10(4-8-12)2-5-11(14)6-9-13(15)16/h2-5,7-8H,1H3,(H,15,16)
InChIKeyYPYJVJLDMPNYAL-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.37
Rot. Bonds3

About 6-(4-methoxyphenyl)-4-oxohex-5-en-2-ynoic acid

6-(4-methoxyphenyl)-4-oxohex-5-en-2-ynoic acid (PubChem CID 54521185) has the molecular formula C13H10O4 and a molecular weight of 230.22 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-4-oxohex-5-en-2-ynoic acid.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-4-oxohex-5-en-2-ynoic acid
PubChem CID54521185
Molecular FormulaC13H10O4
Molecular Weight230.22 g/mol
Exact Mass230.06
IUPAC Name6-(4-methoxyphenyl)-4-oxohex-5-en-2-ynoic acid
SMILESCOc1ccc(C=CC(=O)C#CC(=O)O)cc1
InChIInChI=1S/C13H10O4/c1-17-12-7-3-10(4-8-12)2-5-11(14)6-9-13(15)16/h2-5,7-8H,1H3,(H,15,16)
InChIKeyYPYJVJLDMPNYAL-UHFFFAOYSA-N
XLogP1.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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potassium (E)-4-(4-methoxyphenyl)-2-oxobut-3-enoic acid
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(E)-3-(4-methoxyphenyl)prop-2-enoyl chloride;toluene
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methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
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(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
CID 59090938
CID 59090938
(E)-4-hydroxy-6-(4-methoxyphenyl)hex-5-en-2-ynoic acid
CID 23051861
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
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bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-methoxyphenyl)hepta-1,4,6-trien-3-one);nickel
CID 10842631

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-4-oxohex-5-en-2-ynoic acid?
The IUPAC name of 6-(4-methoxyphenyl)-4-oxohex-5-en-2-ynoic acid (CID 54521185) is 6-(4-methoxyphenyl)-4-oxohex-5-en-2-ynoic acid.
What is the SMILES notation for 6-(4-methoxyphenyl)-4-oxohex-5-en-2-ynoic acid?
The canonical SMILES for 6-(4-methoxyphenyl)-4-oxohex-5-en-2-ynoic acid is COc1ccc(C=CC(=O)C#CC(=O)O)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-4-oxohex-5-en-2-ynoic acid?
The InChIKey is YPYJVJLDMPNYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O4/c1-17-12-7-3-10(4-8-12)2-5-11(14)6-9-13(15)16/h2-5,7-8H,1H3,(H,15,16).
What are the key properties of 6-(4-methoxyphenyl)-4-oxohex-5-en-2-ynoic acid?
6-(4-methoxyphenyl)-4-oxohex-5-en-2-ynoic acid has a molecular weight of 230.22 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-4-oxohex-5-en-2-ynoic acid is sourced from PubChem (CID 54521185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).