4-(2-butoxyphenyl)-2,4-dioxobutanoic acid

C14H16O5 — CID 510692

IUPAC4-(2-butoxyphenyl)-2,4-dioxobutanoic acid
SMILESCCCCOc1ccccc1C(=O)CC(=O)C(=O)O
InChIInChI=1S/C14H16O5/c1-2-3-8-19-13-7-5-4-6-10(13)11(15)9-12(16)14(17)18/h4-7H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyDLKYGZLQGSZMLW-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.09
Rot. Bonds8

About 4-(2-butoxyphenyl)-2,4-dioxobutanoic acid

4-(2-butoxyphenyl)-2,4-dioxobutanoic acid (PubChem CID 510692) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-(2-butoxyphenyl)-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-(2-butoxyphenyl)-2,4-dioxobutanoic acid
PubChem CID510692
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name4-(2-butoxyphenyl)-2,4-dioxobutanoic acid
SMILESCCCCOc1ccccc1C(=O)CC(=O)C(=O)O
InChIInChI=1S/C14H16O5/c1-2-3-8-19-13-7-5-4-6-10(13)11(15)9-12(16)14(17)18/h4-7H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyDLKYGZLQGSZMLW-UHFFFAOYSA-N
XLogP2.09
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.09
H-Bond Donors ≤ 51
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': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-cyanobutoxy)phenyl]-2,4-dioxobutanoic acid
CID 510690
2-butoxybenzoic acid;carbonic acid
CID 137455653
zinc bis(2-butoxybenzoate)
CID 67242742
2-pentoxybenzoic acid;hydrochloride
CID 70416265
2-amino-1-(2-hexadecoxyphenyl)ethanone
CID 170860308
1-[2-(2-methoxyethoxy)phenyl]pentan-1-one
CID 104659358
2-butoxy-N'-(2-phenylmethoxybenzoyl)benzohydrazide
CID 4941310
2-dodecoxybenzoic acid;nickel
CID 87443191
2-nonoxybenzoic acid;zinc
CID 70396181
2-butoxy-N-[8-[(2-butoxybenzoyl)amino]octyl]benzamide
CID 17233378
3-(2-ethoxyphenyl)-3-oxopropanoic acid
CID 170886850
2-pentoxybenzohydrazide
CID 54793215

Frequently Asked Questions

What is the IUPAC name of 4-(2-butoxyphenyl)-2,4-dioxobutanoic acid?
The IUPAC name of 4-(2-butoxyphenyl)-2,4-dioxobutanoic acid (CID 510692) is 4-(2-butoxyphenyl)-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-(2-butoxyphenyl)-2,4-dioxobutanoic acid?
The canonical SMILES for 4-(2-butoxyphenyl)-2,4-dioxobutanoic acid is CCCCOc1ccccc1C(=O)CC(=O)C(=O)O.
What is the InChIKey of 4-(2-butoxyphenyl)-2,4-dioxobutanoic acid?
The InChIKey is DLKYGZLQGSZMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-2-3-8-19-13-7-5-4-6-10(13)11(15)9-12(16)14(17)18/h4-7H,2-3,8-9H2,1H3,(H,17,18).
What are the key properties of 4-(2-butoxyphenyl)-2,4-dioxobutanoic acid?
4-(2-butoxyphenyl)-2,4-dioxobutanoic acid has a molecular weight of 264.28 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butoxyphenyl)-2,4-dioxobutanoic acid is sourced from PubChem (CID 510692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).