4-[2-(3-cyanopropoxy)-5-hydroxyphenyl]-2,4-dioxobutanoic acid

C14H13NO6 — CID 510620

IUPAC4-[2-(3-cyanopropoxy)-5-hydroxyphenyl]-2,4-dioxobutanoic acid
SMILESN#CCCCOc1ccc(O)cc1C(=O)CC(=O)C(=O)O
InChIInChI=1S/C14H13NO6/c15-5-1-2-6-21-13-4-3-9(16)7-10(13)11(17)8-12(18)14(19)20/h3-4,7,16H,1-2,6,8H2,(H,19,20)
InChIKeyYJTJOSVMXCTUNW-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.30
Rot. Bonds8

About 4-[2-(3-cyanopropoxy)-5-hydroxyphenyl]-2,4-dioxobutanoic acid

4-[2-(3-cyanopropoxy)-5-hydroxyphenyl]-2,4-dioxobutanoic acid (PubChem CID 510620) has the molecular formula C14H13NO6 and a molecular weight of 291.26 g/mol. Its IUPAC name is 4-[2-(3-cyanopropoxy)-5-hydroxyphenyl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[2-(3-cyanopropoxy)-5-hydroxyphenyl]-2,4-dioxobutanoic acid
PubChem CID510620
Molecular FormulaC14H13NO6
Molecular Weight291.26 g/mol
Exact Mass291.07
IUPAC Name4-[2-(3-cyanopropoxy)-5-hydroxyphenyl]-2,4-dioxobutanoic acid
SMILESN#CCCCOc1ccc(O)cc1C(=O)CC(=O)C(=O)O
InChIInChI=1S/C14H13NO6/c15-5-1-2-6-21-13-4-3-9(16)7-10(13)11(17)8-12(18)14(19)20/h3-4,7,16H,1-2,6,8H2,(H,19,20)
InChIKeyYJTJOSVMXCTUNW-UHFFFAOYSA-N
XLogP1.30
TPSA124.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-cyanopropoxy)-5-phenylphenyl]-2,4-dioxobutanoic acid
CID 510697
4-[2-(4-cyanobutoxy)phenyl]-2,4-dioxobutanoic acid
CID 510690
5-amino-2-(3-cyanopropoxy)benzoic acid
CID 43380002
2-(3-cyanopropoxy)-5-nitrobenzoic acid
CID 43472847
5-chloro-2-(3-cyanopropoxy)benzamide
CID 45257682
4-(2-butoxyphenyl)-2,4-dioxobutanoic acid
CID 510692
4-[2-(3-cyanopropoxy)phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 73233777
4-(2-chloro-4-hydroxyphenyl)-2,4-dioxobutanoic acid
CID 91006990
3-amino-4-(3-cyanopropoxy)benzoic acid
CID 43379771
2-chloro-N-(4-cyanobutyl)-5-hydroxybenzamide
CID 106501017
4-(3-cyanopropoxy)-3-nitrobenzamide
CID 56636940
4-(2-methyl-5-nitrophenoxy)butanenitrile
CID 61032333

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-cyanopropoxy)-5-hydroxyphenyl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[2-(3-cyanopropoxy)-5-hydroxyphenyl]-2,4-dioxobutanoic acid (CID 510620) is 4-[2-(3-cyanopropoxy)-5-hydroxyphenyl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[2-(3-cyanopropoxy)-5-hydroxyphenyl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[2-(3-cyanopropoxy)-5-hydroxyphenyl]-2,4-dioxobutanoic acid is N#CCCCOc1ccc(O)cc1C(=O)CC(=O)C(=O)O.
What is the InChIKey of 4-[2-(3-cyanopropoxy)-5-hydroxyphenyl]-2,4-dioxobutanoic acid?
The InChIKey is YJTJOSVMXCTUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO6/c15-5-1-2-6-21-13-4-3-9(16)7-10(13)11(17)8-12(18)14(19)20/h3-4,7,16H,1-2,6,8H2,(H,19,20).
What are the key properties of 4-[2-(3-cyanopropoxy)-5-hydroxyphenyl]-2,4-dioxobutanoic acid?
4-[2-(3-cyanopropoxy)-5-hydroxyphenyl]-2,4-dioxobutanoic acid has a molecular weight of 291.26 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-cyanopropoxy)-5-hydroxyphenyl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 510620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).