1-(4-cyclopropyloxyphenyl)-2-hydroxy-3-methylbutan-1-one

C14H18O3 — CID 103455440

IUPAC1-(4-cyclopropyloxyphenyl)-2-hydroxy-3-methylbutan-1-one
SMILESCC(C)C(O)C(=O)c1ccc(OC2CC2)cc1
InChIInChI=1S/C14H18O3/c1-9(2)13(15)14(16)10-3-5-11(6-4-10)17-12-7-8-12/h3-6,9,12-13,15H,7-8H2,1-2H3
InChIKeyCEKQSTRNFLQURL-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.43
Rot. Bonds5

About 1-(4-cyclopropyloxyphenyl)-2-hydroxy-3-methylbutan-1-one

1-(4-cyclopropyloxyphenyl)-2-hydroxy-3-methylbutan-1-one (PubChem CID 103455440) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-(4-cyclopropyloxyphenyl)-2-hydroxy-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(4-cyclopropyloxyphenyl)-2-hydroxy-3-methylbutan-1-one
PubChem CID103455440
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name1-(4-cyclopropyloxyphenyl)-2-hydroxy-3-methylbutan-1-one
SMILESCC(C)C(O)C(=O)c1ccc(OC2CC2)cc1
InChIInChI=1S/C14H18O3/c1-9(2)13(15)14(16)10-3-5-11(6-4-10)17-12-7-8-12/h3-6,9,12-13,15H,7-8H2,1-2H3
InChIKeyCEKQSTRNFLQURL-UHFFFAOYSA-N
XLogP2.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopropyloxyphenyl)-2-hydroxy-3-methylbutan-1-one?
The IUPAC name of 1-(4-cyclopropyloxyphenyl)-2-hydroxy-3-methylbutan-1-one (CID 103455440) is 1-(4-cyclopropyloxyphenyl)-2-hydroxy-3-methylbutan-1-one.
What is the SMILES notation for 1-(4-cyclopropyloxyphenyl)-2-hydroxy-3-methylbutan-1-one?
The canonical SMILES for 1-(4-cyclopropyloxyphenyl)-2-hydroxy-3-methylbutan-1-one is CC(C)C(O)C(=O)c1ccc(OC2CC2)cc1.
What is the InChIKey of 1-(4-cyclopropyloxyphenyl)-2-hydroxy-3-methylbutan-1-one?
The InChIKey is CEKQSTRNFLQURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-9(2)13(15)14(16)10-3-5-11(6-4-10)17-12-7-8-12/h3-6,9,12-13,15H,7-8H2,1-2H3.
What are the key properties of 1-(4-cyclopropyloxyphenyl)-2-hydroxy-3-methylbutan-1-one?
1-(4-cyclopropyloxyphenyl)-2-hydroxy-3-methylbutan-1-one has a molecular weight of 234.30 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 1-(4-cyclopropyloxyphenyl)-2-hydroxy-3-methylbutan-1-one is sourced from PubChem (CID 103455440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).