1-[4-(hydroxymethoxy)phenyl]butane-2,3-dione

C11H12O4 — CID 141216254

IUPAC1-[4-(hydroxymethoxy)phenyl]butane-2,3-dione
SMILESCC(=O)C(=O)Cc1ccc(OCO)cc1
InChIInChI=1S/C11H12O4/c1-8(13)11(14)6-9-2-4-10(5-3-9)15-7-12/h2-5,12H,6-7H2,1H3
InChIKeyZVLBJBWQFHKITO-UHFFFAOYSA-N
MW208.21 g/mol
LogP0.72
Rot. Bonds5

About 1-[4-(hydroxymethoxy)phenyl]butane-2,3-dione

1-[4-(hydroxymethoxy)phenyl]butane-2,3-dione (PubChem CID 141216254) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 1-[4-(hydroxymethoxy)phenyl]butane-2,3-dione.

Molecular Properties

Compound Name1-[4-(hydroxymethoxy)phenyl]butane-2,3-dione
PubChem CID141216254
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name1-[4-(hydroxymethoxy)phenyl]butane-2,3-dione
SMILESCC(=O)C(=O)Cc1ccc(OCO)cc1
InChIInChI=1S/C11H12O4/c1-8(13)11(14)6-9-2-4-10(5-3-9)15-7-12/h2-5,12H,6-7H2,1H3
InChIKeyZVLBJBWQFHKITO-UHFFFAOYSA-N
XLogP0.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)butane-2,3-dione
CID 83696223
1-(4-ethylphenyl)butane-2,3-dione
CID 83697691
iron;tris(1-phenylbutane-2,3-dione)
CID 175715842
(4-methoxyphenoxy)methanol
CID 20580272
2-[4-(2,3-dioxobutyl)phenyl]-N-(2-hydroxyethyl)-N-phenylacetamide
CID 159346276
N-acetyl-2-[4-(2-hydroxyethoxy)phenyl]acetamide
CID 70225164
1-[4-(ethoxymethoxy)phenyl]propan-2-one
CID 115495404
1-(4-methoxyphenoxy)butane-2,3-dione
CID 69127399
2-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-N-methylacetamide
CID 60652463
1-[4-[(3,5-difluorophenyl)methoxy]phenyl]propan-2-one
CID 105403559
2-oxo-3-(4-phenylmethoxyphenyl)propanoic acid
CID 563772
(2S)-2-azaniumyl-3-[4-(2,3-dioxobutyl)phenyl]propanoate
CID 58271791

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethoxy)phenyl]butane-2,3-dione?
The IUPAC name of 1-[4-(hydroxymethoxy)phenyl]butane-2,3-dione (CID 141216254) is 1-[4-(hydroxymethoxy)phenyl]butane-2,3-dione.
What is the SMILES notation for 1-[4-(hydroxymethoxy)phenyl]butane-2,3-dione?
The canonical SMILES for 1-[4-(hydroxymethoxy)phenyl]butane-2,3-dione is CC(=O)C(=O)Cc1ccc(OCO)cc1.
What is the InChIKey of 1-[4-(hydroxymethoxy)phenyl]butane-2,3-dione?
The InChIKey is ZVLBJBWQFHKITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-8(13)11(14)6-9-2-4-10(5-3-9)15-7-12/h2-5,12H,6-7H2,1H3.
What are the key properties of 1-[4-(hydroxymethoxy)phenyl]butane-2,3-dione?
1-[4-(hydroxymethoxy)phenyl]butane-2,3-dione has a molecular weight of 208.21 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethoxy)phenyl]butane-2,3-dione is sourced from PubChem (CID 141216254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).