1-[2-hydroxy-5-(methoxymethyl)phenyl]butane-1,3-dione

C12H14O4 — CID 22763994

IUPAC1-[2-hydroxy-5-(methoxymethyl)phenyl]butane-1,3-dione
SMILESCOCc1ccc(O)c(C(=O)CC(C)=O)c1
InChIInChI=1S/C12H14O4/c1-8(13)5-12(15)10-6-9(7-16-2)3-4-11(10)14/h3-4,6,14H,5,7H2,1-2H3
InChIKeyFMISJVLJHFGTRX-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.70
Rot. Bonds5

About 1-[2-hydroxy-5-(methoxymethyl)phenyl]butane-1,3-dione

1-[2-hydroxy-5-(methoxymethyl)phenyl]butane-1,3-dione (PubChem CID 22763994) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 1-[2-hydroxy-5-(methoxymethyl)phenyl]butane-1,3-dione.

Molecular Properties

Compound Name1-[2-hydroxy-5-(methoxymethyl)phenyl]butane-1,3-dione
PubChem CID22763994
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name1-[2-hydroxy-5-(methoxymethyl)phenyl]butane-1,3-dione
SMILESCOCc1ccc(O)c(C(=O)CC(C)=O)c1
InChIInChI=1S/C12H14O4/c1-8(13)5-12(15)10-6-9(7-16-2)3-4-11(10)14/h3-4,6,14H,5,7H2,1-2H3
InChIKeyFMISJVLJHFGTRX-UHFFFAOYSA-N
XLogP1.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-hydroxy-5-(2-methoxyethoxymethyl)phenyl]ethanone
CID 19045307
1-[2-hydroxy-5-(2-methoxyethyl)phenyl]butan-1-one
CID 62380490
1-(5-ethyl-2-hydroxyphenyl)-3-phenylpropane-1,3-dione
CID 11747586
1-[5-bromo-2-hydroxy-4-(methoxymethoxy)phenyl]butane-1,3-dione
CID 154676913
2-hydroxy-5-(2-oxopropyl)benzoic acid
CID 24721592
2-hydroxy-N'-[4-(methoxymethyl)benzoyl]benzohydrazide
CID 51219078
1-[2-methoxy-5-(methoxymethyl)phenyl]propan-2-one
CID 83883722
diethyl 4-(methoxymethyl)benzene-1,2-dicarboxylate
CID 141473681
1-[2-hydroxy-5-(hydroxymethyl)phenyl]-3-methylbutan-1-one
CID 146682720
1-(2-hydroxy-4-phenoxyphenyl)butane-1,3-dione
CID 139885763
2-[(1R)-1-aminoethyl]-4-(methoxymethyl)phenol
CID 55262532
sodium;1-(4,5-dichloro-2-hydroxyphenyl)butane-1,3-dione;hydride
CID 70426712

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-5-(methoxymethyl)phenyl]butane-1,3-dione?
The IUPAC name of 1-[2-hydroxy-5-(methoxymethyl)phenyl]butane-1,3-dione (CID 22763994) is 1-[2-hydroxy-5-(methoxymethyl)phenyl]butane-1,3-dione.
What is the SMILES notation for 1-[2-hydroxy-5-(methoxymethyl)phenyl]butane-1,3-dione?
The canonical SMILES for 1-[2-hydroxy-5-(methoxymethyl)phenyl]butane-1,3-dione is COCc1ccc(O)c(C(=O)CC(C)=O)c1.
What is the InChIKey of 1-[2-hydroxy-5-(methoxymethyl)phenyl]butane-1,3-dione?
The InChIKey is FMISJVLJHFGTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-8(13)5-12(15)10-6-9(7-16-2)3-4-11(10)14/h3-4,6,14H,5,7H2,1-2H3.
What are the key properties of 1-[2-hydroxy-5-(methoxymethyl)phenyl]butane-1,3-dione?
1-[2-hydroxy-5-(methoxymethyl)phenyl]butane-1,3-dione has a molecular weight of 222.24 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-5-(methoxymethyl)phenyl]butane-1,3-dione is sourced from PubChem (CID 22763994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).