5-fluoro-5-methyl-7-(3-phenylpropoxy)heptan-2-one

C17H25FO2 — CID 154714189

IUPAC5-fluoro-5-methyl-7-(3-phenylpropoxy)heptan-2-one
SMILESCC(=O)CCC(C)(F)CCOCCCc1ccccc1
InChIInChI=1S/C17H25FO2/c1-15(19)10-11-17(2,18)12-14-20-13-6-9-16-7-4-3-5-8-16/h3-5,7-8H,6,9-14H2,1-2H3
InChIKeyHQUPDARXCWZABN-UHFFFAOYSA-N
MW280.38 g/mol
LogP4.12
Rot. Bonds10

About 5-fluoro-5-methyl-7-(3-phenylpropoxy)heptan-2-one

5-fluoro-5-methyl-7-(3-phenylpropoxy)heptan-2-one (PubChem CID 154714189) has the molecular formula C17H25FO2 and a molecular weight of 280.38 g/mol. Its IUPAC name is 5-fluoro-5-methyl-7-(3-phenylpropoxy)heptan-2-one.

Molecular Properties

Compound Name5-fluoro-5-methyl-7-(3-phenylpropoxy)heptan-2-one
PubChem CID154714189
Molecular FormulaC17H25FO2
Molecular Weight280.38 g/mol
Exact Mass280.18
IUPAC Name5-fluoro-5-methyl-7-(3-phenylpropoxy)heptan-2-one
SMILESCC(=O)CCC(C)(F)CCOCCCc1ccccc1
InChIInChI=1S/C17H25FO2/c1-15(19)10-11-17(2,18)12-14-20-13-6-9-16-7-4-3-5-8-16/h3-5,7-8H,6,9-14H2,1-2H3
InChIKeyHQUPDARXCWZABN-UHFFFAOYSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 54.12
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

Phenethyl butyrate
CID 7658
Phenethyl hexanoate
CID 61384
Methyl 3-phenylpropionate
CID 7643
3-Phenylpropyl isobutyrate
CID 7662
Ethyl 3-phenylpropionate
CID 16237
Phenethyl valerate
CID 81964
Hexyl phenylacetate
CID 221691
Phenethyl octanoate
CID 229888
3-Phenylpropyl propanoate
CID 61052
Ethyl 4-phenylbutanoate
CID 61452
3-Phenylpropyl isovalerate
CID 62578
3-Phenyl propyl hexanoate
CID 221417

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-5-methyl-7-(3-phenylpropoxy)heptan-2-one?
The IUPAC name of 5-fluoro-5-methyl-7-(3-phenylpropoxy)heptan-2-one (CID 154714189) is 5-fluoro-5-methyl-7-(3-phenylpropoxy)heptan-2-one.
What is the SMILES notation for 5-fluoro-5-methyl-7-(3-phenylpropoxy)heptan-2-one?
The canonical SMILES for 5-fluoro-5-methyl-7-(3-phenylpropoxy)heptan-2-one is CC(=O)CCC(C)(F)CCOCCCc1ccccc1.
What is the InChIKey of 5-fluoro-5-methyl-7-(3-phenylpropoxy)heptan-2-one?
The InChIKey is HQUPDARXCWZABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FO2/c1-15(19)10-11-17(2,18)12-14-20-13-6-9-16-7-4-3-5-8-16/h3-5,7-8H,6,9-14H2,1-2H3.
What are the key properties of 5-fluoro-5-methyl-7-(3-phenylpropoxy)heptan-2-one?
5-fluoro-5-methyl-7-(3-phenylpropoxy)heptan-2-one has a molecular weight of 280.38 g/mol, XLogP of 4.12, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-5-methyl-7-(3-phenylpropoxy)heptan-2-one is sourced from PubChem (CID 154714189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).