3-(2-methoxyphenoxy)pentane-2,4-dione

C12H14O4 — CID 90444810

IUPAC3-(2-methoxyphenoxy)pentane-2,4-dione
SMILESCOc1ccccc1OC(C(C)=O)C(C)=O
InChIInChI=1S/C12H14O4/c1-8(13)12(9(2)14)16-11-7-5-4-6-10(11)15-3/h4-7,12H,1-3H3
InChIKeyCWNCBJFTSLWBKI-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.62
Rot. Bonds5

About 3-(2-methoxyphenoxy)pentane-2,4-dione

3-(2-methoxyphenoxy)pentane-2,4-dione (PubChem CID 90444810) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-(2-methoxyphenoxy)pentane-2,4-dione.

Molecular Properties

Compound Name3-(2-methoxyphenoxy)pentane-2,4-dione
PubChem CID90444810
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3-(2-methoxyphenoxy)pentane-2,4-dione
SMILESCOc1ccccc1OC(C(C)=O)C(C)=O
InChIInChI=1S/C12H14O4/c1-8(13)12(9(2)14)16-11-7-5-4-6-10(11)15-3/h4-7,12H,1-3H3
InChIKeyCWNCBJFTSLWBKI-UHFFFAOYSA-N
XLogP1.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyphenoxy)propanediamide
CID 141374982
(2R)-2-(2-methoxyphenoxy)-1-(4-methylphenyl)propan-1-one
CID 898478
2-(2-methylphenoxy)-3-oxobutanoic acid
CID 14229589
N-(4-acetamidophenyl)-2-(2-methoxyphenoxy)propanamide
CID 2907980
1,2-dimethoxybenzene;dihydrochloride
CID 19834650
azane;1,2-dimethoxybenzene
CID 174437926
2-(2-methoxyphenoxy)propanal
CID 123413169
3-methoxy-2-(2-methoxyphenoxy)propanoic acid
CID 103223945
phenyl (2R)-2-(2-methoxyphenoxy)propanoate
CID 134965556
ethyl 2-bromo-2-(2-methoxyphenoxy)acetate
CID 22282008
(2-methoxyphenyl) 2-methylpropanoate
CID 836904
3-(2-methoxyphenoxy)-2-oxo-N-propan-2-ylbutanamide
CID 139329282

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenoxy)pentane-2,4-dione?
The IUPAC name of 3-(2-methoxyphenoxy)pentane-2,4-dione (CID 90444810) is 3-(2-methoxyphenoxy)pentane-2,4-dione.
What is the SMILES notation for 3-(2-methoxyphenoxy)pentane-2,4-dione?
The canonical SMILES for 3-(2-methoxyphenoxy)pentane-2,4-dione is COc1ccccc1OC(C(C)=O)C(C)=O.
What is the InChIKey of 3-(2-methoxyphenoxy)pentane-2,4-dione?
The InChIKey is CWNCBJFTSLWBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-8(13)12(9(2)14)16-11-7-5-4-6-10(11)15-3/h4-7,12H,1-3H3.
What are the key properties of 3-(2-methoxyphenoxy)pentane-2,4-dione?
3-(2-methoxyphenoxy)pentane-2,4-dione has a molecular weight of 222.24 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenoxy)pentane-2,4-dione is sourced from PubChem (CID 90444810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).