1-(3-hydroxy-2-pentoxyphenyl)butan-1-one

C15H22O3 — CID 174801179

IUPAC1-(3-hydroxy-2-pentoxyphenyl)butan-1-one
SMILESCCCCCOc1c(O)cccc1C(=O)CCC
InChIInChI=1S/C15H22O3/c1-3-5-6-11-18-15-12(13(16)8-4-2)9-7-10-14(15)17/h7,9-10,17H,3-6,8,11H2,1-2H3
InChIKeyHBJBRHCEJQCBLP-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.94
Rot. Bonds8

About 1-(3-hydroxy-2-pentoxyphenyl)butan-1-one

1-(3-hydroxy-2-pentoxyphenyl)butan-1-one (PubChem CID 174801179) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-(3-hydroxy-2-pentoxyphenyl)butan-1-one.

Molecular Properties

Compound Name1-(3-hydroxy-2-pentoxyphenyl)butan-1-one
PubChem CID174801179
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name1-(3-hydroxy-2-pentoxyphenyl)butan-1-one
SMILESCCCCCOc1c(O)cccc1C(=O)CCC
InChIInChI=1S/C15H22O3/c1-3-5-6-11-18-15-12(13(16)8-4-2)9-7-10-14(15)17/h7,9-10,17H,3-6,8,11H2,1-2H3
InChIKeyHBJBRHCEJQCBLP-UHFFFAOYSA-N
XLogP3.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2-pentoxyphenyl)butan-1-one?
The IUPAC name of 1-(3-hydroxy-2-pentoxyphenyl)butan-1-one (CID 174801179) is 1-(3-hydroxy-2-pentoxyphenyl)butan-1-one.
What is the SMILES notation for 1-(3-hydroxy-2-pentoxyphenyl)butan-1-one?
The canonical SMILES for 1-(3-hydroxy-2-pentoxyphenyl)butan-1-one is CCCCCOc1c(O)cccc1C(=O)CCC.
What is the InChIKey of 1-(3-hydroxy-2-pentoxyphenyl)butan-1-one?
The InChIKey is HBJBRHCEJQCBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-5-6-11-18-15-12(13(16)8-4-2)9-7-10-14(15)17/h7,9-10,17H,3-6,8,11H2,1-2H3.
What are the key properties of 1-(3-hydroxy-2-pentoxyphenyl)butan-1-one?
1-(3-hydroxy-2-pentoxyphenyl)butan-1-one has a molecular weight of 250.34 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2-pentoxyphenyl)butan-1-one is sourced from PubChem (CID 174801179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).