1-(3-hydroxy-2-methoxyphenyl)pentane-1,4-dione

C12H14O4 — CID 155288895

IUPAC1-(3-hydroxy-2-methoxyphenyl)pentane-1,4-dione
SMILESCOc1c(O)cccc1C(=O)CCC(C)=O
InChIInChI=1S/C12H14O4/c1-8(13)6-7-10(14)9-4-3-5-11(15)12(9)16-2/h3-5,15H,6-7H2,1-2H3
InChIKeyPYIQZOZISUNTCC-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.95
Rot. Bonds5

About 1-(3-hydroxy-2-methoxyphenyl)pentane-1,4-dione

1-(3-hydroxy-2-methoxyphenyl)pentane-1,4-dione (PubChem CID 155288895) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 1-(3-hydroxy-2-methoxyphenyl)pentane-1,4-dione.

Molecular Properties

Compound Name1-(3-hydroxy-2-methoxyphenyl)pentane-1,4-dione
PubChem CID155288895
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name1-(3-hydroxy-2-methoxyphenyl)pentane-1,4-dione
SMILESCOc1c(O)cccc1C(=O)CCC(C)=O
InChIInChI=1S/C12H14O4/c1-8(13)6-7-10(14)9-4-3-5-11(15)12(9)16-2/h3-5,15H,6-7H2,1-2H3
InChIKeyPYIQZOZISUNTCC-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2-methoxyphenyl)pentane-1,4-dione?
The IUPAC name of 1-(3-hydroxy-2-methoxyphenyl)pentane-1,4-dione (CID 155288895) is 1-(3-hydroxy-2-methoxyphenyl)pentane-1,4-dione.
What is the SMILES notation for 1-(3-hydroxy-2-methoxyphenyl)pentane-1,4-dione?
The canonical SMILES for 1-(3-hydroxy-2-methoxyphenyl)pentane-1,4-dione is COc1c(O)cccc1C(=O)CCC(C)=O.
What is the InChIKey of 1-(3-hydroxy-2-methoxyphenyl)pentane-1,4-dione?
The InChIKey is PYIQZOZISUNTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-8(13)6-7-10(14)9-4-3-5-11(15)12(9)16-2/h3-5,15H,6-7H2,1-2H3.
What are the key properties of 1-(3-hydroxy-2-methoxyphenyl)pentane-1,4-dione?
1-(3-hydroxy-2-methoxyphenyl)pentane-1,4-dione has a molecular weight of 222.24 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2-methoxyphenyl)pentane-1,4-dione is sourced from PubChem (CID 155288895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).