1-(4-propoxyphenyl)heptan-4-one

C16H24O2 — CID 83932327

IUPAC1-(4-propoxyphenyl)heptan-4-one
SMILESCCCOc1ccc(CCCC(=O)CCC)cc1
InChIInChI=1S/C16H24O2/c1-3-6-15(17)8-5-7-14-9-11-16(12-10-14)18-13-4-2/h9-12H,3-8,13H2,1-2H3
InChIKeyGPFZVOKDJBRVMY-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.17
Rot. Bonds9

About 1-(4-propoxyphenyl)heptan-4-one

1-(4-propoxyphenyl)heptan-4-one (PubChem CID 83932327) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-(4-propoxyphenyl)heptan-4-one.

Molecular Properties

Compound Name1-(4-propoxyphenyl)heptan-4-one
PubChem CID83932327
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name1-(4-propoxyphenyl)heptan-4-one
SMILESCCCOc1ccc(CCCC(=O)CCC)cc1
InChIInChI=1S/C16H24O2/c1-3-6-15(17)8-5-7-14-9-11-16(12-10-14)18-13-4-2/h9-12H,3-8,13H2,1-2H3
InChIKeyGPFZVOKDJBRVMY-UHFFFAOYSA-N
XLogP4.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-butylphenyl)heptan-4-one
CID 83921783
1-(2-methyl-4-propoxyphenyl)heptan-4-one
CID 83936884
1-(4-ethoxyphenyl)hexan-3-one
CID 64505470
methyl 3-(4-propoxyphenyl)propanoate
CID 22949961
1-(4-acetylphenoxy)heptan-4-one
CID 155105083
1-(4-propylphenoxy)pentan-2-one
CID 62549961
6-(4-butylphenoxy)hexan-2-one
CID 115492852
2-methyl-6-(4-pentoxyphenyl)hexan-3-one
CID 83932581
1-[4-(trifluoromethyl)phenyl]heptan-4-one
CID 64522928
4-(4-pentoxyphenyl)butan-2-one
CID 19885189
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
4-(4-nonylphenoxy)butanoate
CID 22965467

Frequently Asked Questions

What is the IUPAC name of 1-(4-propoxyphenyl)heptan-4-one?
The IUPAC name of 1-(4-propoxyphenyl)heptan-4-one (CID 83932327) is 1-(4-propoxyphenyl)heptan-4-one.
What is the SMILES notation for 1-(4-propoxyphenyl)heptan-4-one?
The canonical SMILES for 1-(4-propoxyphenyl)heptan-4-one is CCCOc1ccc(CCCC(=O)CCC)cc1.
What is the InChIKey of 1-(4-propoxyphenyl)heptan-4-one?
The InChIKey is GPFZVOKDJBRVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-3-6-15(17)8-5-7-14-9-11-16(12-10-14)18-13-4-2/h9-12H,3-8,13H2,1-2H3.
What are the key properties of 1-(4-propoxyphenyl)heptan-4-one?
1-(4-propoxyphenyl)heptan-4-one has a molecular weight of 248.37 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propoxyphenyl)heptan-4-one is sourced from PubChem (CID 83932327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).