1-[2-hydroxy-6-(3-methylpentoxy)phenyl]ethanone

C14H20O3 — CID 163755781

IUPAC1-[2-hydroxy-6-(3-methylpentoxy)phenyl]ethanone
SMILESCCC(C)CCOc1cccc(O)c1C(C)=O
InChIInChI=1S/C14H20O3/c1-4-10(2)8-9-17-13-7-5-6-12(16)14(13)11(3)15/h5-7,10,16H,4,8-9H2,1-3H3
InChIKeyLTXHNEIBHHHSEP-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.41
Rot. Bonds6

About 1-[2-hydroxy-6-(3-methylpentoxy)phenyl]ethanone

1-[2-hydroxy-6-(3-methylpentoxy)phenyl]ethanone (PubChem CID 163755781) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-[2-hydroxy-6-(3-methylpentoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-hydroxy-6-(3-methylpentoxy)phenyl]ethanone
PubChem CID163755781
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name1-[2-hydroxy-6-(3-methylpentoxy)phenyl]ethanone
SMILESCCC(C)CCOc1cccc(O)c1C(C)=O
InChIInChI=1S/C14H20O3/c1-4-10(2)8-9-17-13-7-5-6-12(16)14(13)11(3)15/h5-7,10,16H,4,8-9H2,1-3H3
InChIKeyLTXHNEIBHHHSEP-UHFFFAOYSA-N
XLogP3.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-6-(3-methylpentoxy)phenyl]ethanone?
The IUPAC name of 1-[2-hydroxy-6-(3-methylpentoxy)phenyl]ethanone (CID 163755781) is 1-[2-hydroxy-6-(3-methylpentoxy)phenyl]ethanone.
What is the SMILES notation for 1-[2-hydroxy-6-(3-methylpentoxy)phenyl]ethanone?
The canonical SMILES for 1-[2-hydroxy-6-(3-methylpentoxy)phenyl]ethanone is CCC(C)CCOc1cccc(O)c1C(C)=O.
What is the InChIKey of 1-[2-hydroxy-6-(3-methylpentoxy)phenyl]ethanone?
The InChIKey is LTXHNEIBHHHSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-10(2)8-9-17-13-7-5-6-12(16)14(13)11(3)15/h5-7,10,16H,4,8-9H2,1-3H3.
What are the key properties of 1-[2-hydroxy-6-(3-methylpentoxy)phenyl]ethanone?
1-[2-hydroxy-6-(3-methylpentoxy)phenyl]ethanone has a molecular weight of 236.31 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-6-(3-methylpentoxy)phenyl]ethanone is sourced from PubChem (CID 163755781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).