1-(4-fluorophenyl)-5-hydroxydodecan-3-one

C18H27FO2 — CID 137432122

IUPAC1-(4-fluorophenyl)-5-hydroxydodecan-3-one
SMILESCCCCCCCC(O)CC(=O)CCc1ccc(F)cc1
InChIInChI=1S/C18H27FO2/c1-2-3-4-5-6-7-17(20)14-18(21)13-10-15-8-11-16(19)12-9-15/h8-9,11-12,17,20H,2-7,10,13-14H2,1H3
InChIKeyJSXHOSDUOQMULP-UHFFFAOYSA-N
MW294.41 g/mol
LogP4.44
Rot. Bonds11

About 1-(4-fluorophenyl)-5-hydroxydodecan-3-one

1-(4-fluorophenyl)-5-hydroxydodecan-3-one (PubChem CID 137432122) has the molecular formula C18H27FO2 and a molecular weight of 294.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-hydroxydodecan-3-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-hydroxydodecan-3-one
PubChem CID137432122
Molecular FormulaC18H27FO2
Molecular Weight294.41 g/mol
Exact Mass294.20
IUPAC Name1-(4-fluorophenyl)-5-hydroxydodecan-3-one
SMILESCCCCCCCC(O)CC(=O)CCc1ccc(F)cc1
InChIInChI=1S/C18H27FO2/c1-2-3-4-5-6-7-17(20)14-18(21)13-10-15-8-11-16(19)12-9-15/h8-9,11-12,17,20H,2-7,10,13-14H2,1H3
InChIKeyJSXHOSDUOQMULP-UHFFFAOYSA-N
XLogP4.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-fluorophenyl)-5-hydroxydodecan-3-one?
The IUPAC name of 1-(4-fluorophenyl)-5-hydroxydodecan-3-one (CID 137432122) is 1-(4-fluorophenyl)-5-hydroxydodecan-3-one.
What is the SMILES notation for 1-(4-fluorophenyl)-5-hydroxydodecan-3-one?
The canonical SMILES for 1-(4-fluorophenyl)-5-hydroxydodecan-3-one is CCCCCCCC(O)CC(=O)CCc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-5-hydroxydodecan-3-one?
The InChIKey is JSXHOSDUOQMULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FO2/c1-2-3-4-5-6-7-17(20)14-18(21)13-10-15-8-11-16(19)12-9-15/h8-9,11-12,17,20H,2-7,10,13-14H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-5-hydroxydodecan-3-one?
1-(4-fluorophenyl)-5-hydroxydodecan-3-one has a molecular weight of 294.41 g/mol, XLogP of 4.44, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-hydroxydodecan-3-one is sourced from PubChem (CID 137432122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).