1-(2,5-dimethoxyphenyl)pentane-1,4-dione

C13H16O4 — CID 43608296

IUPAC1-(2,5-dimethoxyphenyl)pentane-1,4-dione
SMILESCOc1ccc(OC)c(C(=O)CCC(C)=O)c1
InChIInChI=1S/C13H16O4/c1-9(14)4-6-12(15)11-8-10(16-2)5-7-13(11)17-3/h5,7-8H,4,6H2,1-3H3
InChIKeyPLGVQOWTCHQVLM-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.26
Rot. Bonds6

About 1-(2,5-dimethoxyphenyl)pentane-1,4-dione

1-(2,5-dimethoxyphenyl)pentane-1,4-dione (PubChem CID 43608296) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)pentane-1,4-dione.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)pentane-1,4-dione
PubChem CID43608296
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name1-(2,5-dimethoxyphenyl)pentane-1,4-dione
SMILESCOc1ccc(OC)c(C(=O)CCC(C)=O)c1
InChIInChI=1S/C13H16O4/c1-9(14)4-6-12(15)11-8-10(16-2)5-7-13(11)17-3/h5,7-8H,4,6H2,1-3H3
InChIKeyPLGVQOWTCHQVLM-UHFFFAOYSA-N
XLogP2.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methoxy-5-methylphenyl)pentane-1,4-dione
CID 94682943
3-amino-1-(2,5-dimethoxyphenyl)propan-1-one
CID 10149089
1-(2-methoxy-5-propan-2-ylphenyl)pentane-1,4-dione
CID 94689449
5-chloro-1-(2,5-dimethoxyphenyl)pentan-1-one
CID 18931430
3-(2,5-dimethoxyphenyl)-3-oxopropane-1-sulfonic acid
CID 94698323
1-(2,5-dimethoxyphenyl)-5-methylhexan-1-one
CID 115795487
1-(2,5-dimethoxyphenyl)-2-(dimethylamino)ethanone
CID 13302045
1-(2,5-dimethoxyphenyl)-3-(furan-2-yl)propan-1-one
CID 105098345
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] carbamate
CID 119090108
6-(2,5-dimethoxyphenyl)-2-methyl-6-oxohexanoic acid
CID 70041189
2-(aziridin-1-yl)-1-(2,5-dimethoxyphenyl)ethanone
CID 94683814
methyl 4-(2-methoxy-5-propan-2-yloxyphenyl)-4-oxobutanoate
CID 82553026

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)pentane-1,4-dione?
The IUPAC name of 1-(2,5-dimethoxyphenyl)pentane-1,4-dione (CID 43608296) is 1-(2,5-dimethoxyphenyl)pentane-1,4-dione.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)pentane-1,4-dione?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)pentane-1,4-dione is COc1ccc(OC)c(C(=O)CCC(C)=O)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)pentane-1,4-dione?
The InChIKey is PLGVQOWTCHQVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(14)4-6-12(15)11-8-10(16-2)5-7-13(11)17-3/h5,7-8H,4,6H2,1-3H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)pentane-1,4-dione?
1-(2,5-dimethoxyphenyl)pentane-1,4-dione has a molecular weight of 236.27 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)pentane-1,4-dione is sourced from PubChem (CID 43608296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).