2-hydroxy-1-(3-propan-2-yloxyphenyl)butan-1-one

C13H18O3 — CID 103453162

IUPAC2-hydroxy-1-(3-propan-2-yloxyphenyl)butan-1-one
SMILESCCC(O)C(=O)c1cccc(OC(C)C)c1
InChIInChI=1S/C13H18O3/c1-4-12(14)13(15)10-6-5-7-11(8-10)16-9(2)3/h5-9,12,14H,4H2,1-3H3
InChIKeyYPCGDEPIWZJWDG-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.43
Rot. Bonds5

About 2-hydroxy-1-(3-propan-2-yloxyphenyl)butan-1-one

2-hydroxy-1-(3-propan-2-yloxyphenyl)butan-1-one (PubChem CID 103453162) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-hydroxy-1-(3-propan-2-yloxyphenyl)butan-1-one.

Molecular Properties

Compound Name2-hydroxy-1-(3-propan-2-yloxyphenyl)butan-1-one
PubChem CID103453162
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-hydroxy-1-(3-propan-2-yloxyphenyl)butan-1-one
SMILESCCC(O)C(=O)c1cccc(OC(C)C)c1
InChIInChI=1S/C13H18O3/c1-4-12(14)13(15)10-6-5-7-11(8-10)16-9(2)3/h5-9,12,14H,4H2,1-3H3
InChIKeyYPCGDEPIWZJWDG-UHFFFAOYSA-N
XLogP2.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

butan-2-yl 3-propan-2-yloxybenzoate
CID 82186277
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2-ethoxy-3,3-dimethyl-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 116709920
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CID 116552038
3-ethyl-1-(3-propan-2-yloxyphenyl)pent-2-en-1-one
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CID 8779048
[3-(2-ethylbutanoyl)phenyl] acetate
CID 146010613
3-amino-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 116555955
3-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-one
CID 114969685
2-(3-propan-2-yloxyphenyl)prop-2-en-1-ol
CID 118140907
4,4-dimethyl-1-(3-propan-2-yloxyphenyl)pentan-1-one
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CID 116659453

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-(3-propan-2-yloxyphenyl)butan-1-one?
The IUPAC name of 2-hydroxy-1-(3-propan-2-yloxyphenyl)butan-1-one (CID 103453162) is 2-hydroxy-1-(3-propan-2-yloxyphenyl)butan-1-one.
What is the SMILES notation for 2-hydroxy-1-(3-propan-2-yloxyphenyl)butan-1-one?
The canonical SMILES for 2-hydroxy-1-(3-propan-2-yloxyphenyl)butan-1-one is CCC(O)C(=O)c1cccc(OC(C)C)c1.
What is the InChIKey of 2-hydroxy-1-(3-propan-2-yloxyphenyl)butan-1-one?
The InChIKey is YPCGDEPIWZJWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-12(14)13(15)10-6-5-7-11(8-10)16-9(2)3/h5-9,12,14H,4H2,1-3H3.
What are the key properties of 2-hydroxy-1-(3-propan-2-yloxyphenyl)butan-1-one?
2-hydroxy-1-(3-propan-2-yloxyphenyl)butan-1-one has a molecular weight of 222.28 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-(3-propan-2-yloxyphenyl)butan-1-one is sourced from PubChem (CID 103453162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).