1-(2-methoxy-5-propan-2-ylphenyl)pentane-1,4-dione

C15H20O3 — CID 94689449

IUPAC1-(2-methoxy-5-propan-2-ylphenyl)pentane-1,4-dione
SMILESCOc1ccc(C(C)C)cc1C(=O)CCC(C)=O
InChIInChI=1S/C15H20O3/c1-10(2)12-6-8-15(18-4)13(9-12)14(17)7-5-11(3)16/h6,8-10H,5,7H2,1-4H3
InChIKeyXPOAOXOAKDQUBU-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.37
Rot. Bonds6

About 1-(2-methoxy-5-propan-2-ylphenyl)pentane-1,4-dione

1-(2-methoxy-5-propan-2-ylphenyl)pentane-1,4-dione (PubChem CID 94689449) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 1-(2-methoxy-5-propan-2-ylphenyl)pentane-1,4-dione.

Molecular Properties

Compound Name1-(2-methoxy-5-propan-2-ylphenyl)pentane-1,4-dione
PubChem CID94689449
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name1-(2-methoxy-5-propan-2-ylphenyl)pentane-1,4-dione
SMILESCOc1ccc(C(C)C)cc1C(=O)CCC(C)=O
InChIInChI=1S/C15H20O3/c1-10(2)12-6-8-15(18-4)13(9-12)14(17)7-5-11(3)16/h6,8-10H,5,7H2,1-4H3
InChIKeyXPOAOXOAKDQUBU-UHFFFAOYSA-N
XLogP3.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-1-(2-methoxy-5-propan-2-ylphenyl)ethanone
CID 82053950
1-(2-methoxy-5-methylphenyl)pentane-1,4-dione
CID 94682943
1-(2,5-dimethoxyphenyl)pentane-1,4-dione
CID 43608296
1-(2-methoxy-5-propan-2-ylphenyl)butane-1,2-dione
CID 94686155
2-(aziridin-1-yl)-1-(2-methoxy-5-propan-2-ylphenyl)ethanone
CID 94685963
1-(2-methoxy-5-propan-2-ylphenyl)-2-piperidin-1-ylethanone
CID 82053961
1-(2-methoxy-5-propan-2-ylphenyl)prop-2-en-1-one
CID 82282797
4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butan-2-one
CID 115235635
2-(hydroxymethyl)-1-(2-methoxy-5-propan-2-ylphenyl)butan-1-one
CID 116923029
2-(4,5-dihydro-1H-imidazol-2-yl)-1-(2-methoxy-5-propan-2-ylphenyl)ethanone
CID 116826142
3-amino-4-(2-methoxy-5-propan-2-ylphenyl)-4-oxobutanoic acid
CID 82349179
1-[5-(difluoromethyl)-2-methoxyphenyl]-2-(methylamino)ethanone
CID 117330012

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-propan-2-ylphenyl)pentane-1,4-dione?
The IUPAC name of 1-(2-methoxy-5-propan-2-ylphenyl)pentane-1,4-dione (CID 94689449) is 1-(2-methoxy-5-propan-2-ylphenyl)pentane-1,4-dione.
What is the SMILES notation for 1-(2-methoxy-5-propan-2-ylphenyl)pentane-1,4-dione?
The canonical SMILES for 1-(2-methoxy-5-propan-2-ylphenyl)pentane-1,4-dione is COc1ccc(C(C)C)cc1C(=O)CCC(C)=O.
What is the InChIKey of 1-(2-methoxy-5-propan-2-ylphenyl)pentane-1,4-dione?
The InChIKey is XPOAOXOAKDQUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-10(2)12-6-8-15(18-4)13(9-12)14(17)7-5-11(3)16/h6,8-10H,5,7H2,1-4H3.
What are the key properties of 1-(2-methoxy-5-propan-2-ylphenyl)pentane-1,4-dione?
1-(2-methoxy-5-propan-2-ylphenyl)pentane-1,4-dione has a molecular weight of 248.32 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-propan-2-ylphenyl)pentane-1,4-dione is sourced from PubChem (CID 94689449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).