4-(4-pentoxyphenyl)butan-2-one

C15H22O2 — CID 19885189

IUPAC4-(4-pentoxyphenyl)butan-2-one
SMILESCCCCCOc1ccc(CCC(C)=O)cc1
InChIInChI=1S/C15H22O2/c1-3-4-5-12-17-15-10-8-14(9-11-15)7-6-13(2)16/h8-11H,3-7,12H2,1-2H3
InChIKeyWLDTXANJMFGRLE-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.78
Rot. Bonds8

About 4-(4-pentoxyphenyl)butan-2-one

4-(4-pentoxyphenyl)butan-2-one (PubChem CID 19885189) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 4-(4-pentoxyphenyl)butan-2-one.

Molecular Properties

Compound Name4-(4-pentoxyphenyl)butan-2-one
PubChem CID19885189
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name4-(4-pentoxyphenyl)butan-2-one
SMILESCCCCCOc1ccc(CCC(C)=O)cc1
InChIInChI=1S/C15H22O2/c1-3-4-5-12-17-15-10-8-14(9-11-15)7-6-13(2)16/h8-11H,3-7,12H2,1-2H3
InChIKeyWLDTXANJMFGRLE-UHFFFAOYSA-N
XLogP3.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(4-butylphenoxy)hexan-2-one
CID 115492852
4-[4-(5-chloropentoxy)phenyl]butan-2-one
CID 43168524
4-[4-(4-methyloct-3-enoxy)phenyl]butan-2-one
CID 170157032
4,4-dimethyl-1-(4-pentoxyphenyl)pentan-3-one
CID 82184881
methyl 3-(4-heptoxyphenyl)propanoate
CID 82646253
(Z)-3-[2-(4-decoxyphenyl)ethyl]-4-hydroxypent-3-en-2-one
CID 10440250
methyl 4-[4-(3-oxobutyl)phenoxy]butanoate
CID 43378030
4-[4-(3-methylsulfanylpropoxy)phenyl]butan-2-one
CID 115650921
4-(4-hexylphenyl)butan-2-one
CID 67820742
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
1-[4-(3-oxobutyl)phenoxy]pentan-2-one
CID 62042090
1-hexoxy-4-pentylbenzene
CID 54277450

Frequently Asked Questions

What is the IUPAC name of 4-(4-pentoxyphenyl)butan-2-one?
The IUPAC name of 4-(4-pentoxyphenyl)butan-2-one (CID 19885189) is 4-(4-pentoxyphenyl)butan-2-one.
What is the SMILES notation for 4-(4-pentoxyphenyl)butan-2-one?
The canonical SMILES for 4-(4-pentoxyphenyl)butan-2-one is CCCCCOc1ccc(CCC(C)=O)cc1.
What is the InChIKey of 4-(4-pentoxyphenyl)butan-2-one?
The InChIKey is WLDTXANJMFGRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-3-4-5-12-17-15-10-8-14(9-11-15)7-6-13(2)16/h8-11H,3-7,12H2,1-2H3.
What are the key properties of 4-(4-pentoxyphenyl)butan-2-one?
4-(4-pentoxyphenyl)butan-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pentoxyphenyl)butan-2-one is sourced from PubChem (CID 19885189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).