2-(hydroxymethyl)-1-(2-methoxy-5-propan-2-ylphenyl)butan-1-one

C15H22O3 — CID 116923029

IUPAC2-(hydroxymethyl)-1-(2-methoxy-5-propan-2-ylphenyl)butan-1-one
SMILESCCC(CO)C(=O)c1cc(C(C)C)ccc1OC
InChIInChI=1S/C15H22O3/c1-5-11(9-16)15(17)13-8-12(10(2)3)6-7-14(13)18-4/h6-8,10-11,16H,5,9H2,1-4H3
InChIKeyBSZODXHJOQGXHB-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.02
Rot. Bonds6

About 2-(hydroxymethyl)-1-(2-methoxy-5-propan-2-ylphenyl)butan-1-one

2-(hydroxymethyl)-1-(2-methoxy-5-propan-2-ylphenyl)butan-1-one (PubChem CID 116923029) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1-(2-methoxy-5-propan-2-ylphenyl)butan-1-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-1-(2-methoxy-5-propan-2-ylphenyl)butan-1-one
PubChem CID116923029
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2-(hydroxymethyl)-1-(2-methoxy-5-propan-2-ylphenyl)butan-1-one
SMILESCCC(CO)C(=O)c1cc(C(C)C)ccc1OC
InChIInChI=1S/C15H22O3/c1-5-11(9-16)15(17)13-8-12(10(2)3)6-7-14(13)18-4/h6-8,10-11,16H,5,9H2,1-4H3
InChIKeyBSZODXHJOQGXHB-UHFFFAOYSA-N
XLogP3.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(hydroxymethyl)-1-(2,4,5-trimethoxyphenyl)butan-1-one
CID 116923105
1-(2-methoxy-5-propan-2-ylphenyl)butane-1,2-dione
CID 94686155
3-amino-4-(2-methoxy-5-propan-2-ylphenyl)-4-oxobutanoic acid
CID 82349179
2-methoxy-1-(2-methoxy-5-propan-2-ylphenyl)ethanone
CID 82053950
1-(5-bromo-2-methoxyphenyl)-2-ethylbutan-1-one
CID 43161797
1-(2-methoxy-5-propan-2-ylphenyl)prop-2-en-1-one
CID 82282797
1-(2-methoxy-5-propan-2-ylphenyl)pentane-1,4-dione
CID 94689449
ethyl 2-methoxy-4-propan-2-ylbenzoate
CID 116964804
2-(aziridin-1-yl)-1-(2-methoxy-5-propan-2-ylphenyl)ethanone
CID 94685963
2-[(2-methoxy-5-propan-2-ylanilino)methyl]butanoic acid
CID 115249687
2-bromo-1-[5-(difluoromethyl)-2-methoxyphenyl]propan-1-one
CID 134619123
2-[(2-methoxy-5-propan-2-ylphenyl)methyl]butan-1-ol
CID 116930752

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-1-(2-methoxy-5-propan-2-ylphenyl)butan-1-one?
The IUPAC name of 2-(hydroxymethyl)-1-(2-methoxy-5-propan-2-ylphenyl)butan-1-one (CID 116923029) is 2-(hydroxymethyl)-1-(2-methoxy-5-propan-2-ylphenyl)butan-1-one.
What is the SMILES notation for 2-(hydroxymethyl)-1-(2-methoxy-5-propan-2-ylphenyl)butan-1-one?
The canonical SMILES for 2-(hydroxymethyl)-1-(2-methoxy-5-propan-2-ylphenyl)butan-1-one is CCC(CO)C(=O)c1cc(C(C)C)ccc1OC.
What is the InChIKey of 2-(hydroxymethyl)-1-(2-methoxy-5-propan-2-ylphenyl)butan-1-one?
The InChIKey is BSZODXHJOQGXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-5-11(9-16)15(17)13-8-12(10(2)3)6-7-14(13)18-4/h6-8,10-11,16H,5,9H2,1-4H3.
What are the key properties of 2-(hydroxymethyl)-1-(2-methoxy-5-propan-2-ylphenyl)butan-1-one?
2-(hydroxymethyl)-1-(2-methoxy-5-propan-2-ylphenyl)butan-1-one has a molecular weight of 250.34 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-1-(2-methoxy-5-propan-2-ylphenyl)butan-1-one is sourced from PubChem (CID 116923029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).