8-(2-fluoro-5-propoxyphenyl)-2-methyloctan-3-one

C18H27FO2 — CID 157048856

IUPAC8-(2-fluoro-5-propoxyphenyl)-2-methyloctan-3-one
SMILESCCCOc1ccc(F)c(CCCCCC(=O)C(C)C)c1
InChIInChI=1S/C18H27FO2/c1-4-12-21-16-10-11-17(19)15(13-16)8-6-5-7-9-18(20)14(2)3/h10-11,13-14H,4-9,12H2,1-3H3
InChIKeyAXPNVVJTLACGGC-UHFFFAOYSA-N
MW294.41 g/mol
LogP4.94
Rot. Bonds10

About 8-(2-fluoro-5-propoxyphenyl)-2-methyloctan-3-one

8-(2-fluoro-5-propoxyphenyl)-2-methyloctan-3-one (PubChem CID 157048856) has the molecular formula C18H27FO2 and a molecular weight of 294.41 g/mol. Its IUPAC name is 8-(2-fluoro-5-propoxyphenyl)-2-methyloctan-3-one.

Molecular Properties

Compound Name8-(2-fluoro-5-propoxyphenyl)-2-methyloctan-3-one
PubChem CID157048856
Molecular FormulaC18H27FO2
Molecular Weight294.41 g/mol
Exact Mass294.20
IUPAC Name8-(2-fluoro-5-propoxyphenyl)-2-methyloctan-3-one
SMILESCCCOc1ccc(F)c(CCCCCC(=O)C(C)C)c1
InChIInChI=1S/C18H27FO2/c1-4-12-21-16-10-11-17(19)15(13-16)8-6-5-7-9-18(20)14(2)3/h10-11,13-14H,4-9,12H2,1-3H3
InChIKeyAXPNVVJTLACGGC-UHFFFAOYSA-N
XLogP4.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 54.94
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

ethene;2-methyl-8-(3-propoxyphenyl)octan-3-one
CID 155707588
8-(2-chloro-5-ethoxyphenyl)-2-methyloctan-3-one;ethane
CID 156860614
2-methyl-8-(3-methyl-5-propoxyphenyl)octan-3-one
CID 166461243
7-(2-fluoro-5-methyl-3-propoxyphenyl)-2-methylheptan-3-one
CID 166117840
2-methyl-8-(4-methyl-3-propoxyphenyl)octan-3-one
CID 176931601
2-methyl-6-(4-pentoxyphenyl)hexan-3-one
CID 83932581
1-(2-fluoro-5-propoxyphenyl)ethanone
CID 83988784
4-[5-[2-(ethylamino)ethoxy]-2-fluorophenyl]butan-2-one
CID 142409708
6-[5-(2,5-diamino-5-oxopentoxy)-2-fluorophenyl]-N-methylhexanamide
CID 155706907
1-(4-butoxy-2-ethylphenyl)-2-methylpropan-1-one
CID 168997581
4-butoxy-2-octadecylphenol
CID 21499280
1-(2-methyl-4-propoxyphenyl)heptan-4-one
CID 83936884

Frequently Asked Questions

What is the IUPAC name of 8-(2-fluoro-5-propoxyphenyl)-2-methyloctan-3-one?
The IUPAC name of 8-(2-fluoro-5-propoxyphenyl)-2-methyloctan-3-one (CID 157048856) is 8-(2-fluoro-5-propoxyphenyl)-2-methyloctan-3-one.
What is the SMILES notation for 8-(2-fluoro-5-propoxyphenyl)-2-methyloctan-3-one?
The canonical SMILES for 8-(2-fluoro-5-propoxyphenyl)-2-methyloctan-3-one is CCCOc1ccc(F)c(CCCCCC(=O)C(C)C)c1.
What is the InChIKey of 8-(2-fluoro-5-propoxyphenyl)-2-methyloctan-3-one?
The InChIKey is AXPNVVJTLACGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FO2/c1-4-12-21-16-10-11-17(19)15(13-16)8-6-5-7-9-18(20)14(2)3/h10-11,13-14H,4-9,12H2,1-3H3.
What are the key properties of 8-(2-fluoro-5-propoxyphenyl)-2-methyloctan-3-one?
8-(2-fluoro-5-propoxyphenyl)-2-methyloctan-3-one has a molecular weight of 294.41 g/mol, XLogP of 4.94, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-fluoro-5-propoxyphenyl)-2-methyloctan-3-one is sourced from PubChem (CID 157048856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).