8-acetyl-13-(2-fluorophenoxy)-12-hydroxytridecanoic acid

C21H31FO5 — CID 22759250

IUPAC8-acetyl-13-(2-fluorophenoxy)-12-hydroxytridecanoic acid
SMILESCC(=O)C(CCCCCCC(=O)O)CCCC(O)COc1ccccc1F
InChIInChI=1S/C21H31FO5/c1-16(23)17(9-4-2-3-5-14-21(25)26)10-8-11-18(24)15-27-20-13-7-6-12-19(20)22/h6-7,12-13,17-18,24H,2-5,8-11,14-15H2,1H3,(H,25,26)
InChIKeyBDSMKFBDYRNRNQ-UHFFFAOYSA-N
MW382.47 g/mol
LogP4.37
Rot. Bonds15

About 8-acetyl-13-(2-fluorophenoxy)-12-hydroxytridecanoic acid

8-acetyl-13-(2-fluorophenoxy)-12-hydroxytridecanoic acid (PubChem CID 22759250) has the molecular formula C21H31FO5 and a molecular weight of 382.47 g/mol. Its IUPAC name is 8-acetyl-13-(2-fluorophenoxy)-12-hydroxytridecanoic acid.

Molecular Properties

Compound Name8-acetyl-13-(2-fluorophenoxy)-12-hydroxytridecanoic acid
PubChem CID22759250
Molecular FormulaC21H31FO5
Molecular Weight382.47 g/mol
Exact Mass382.22
IUPAC Name8-acetyl-13-(2-fluorophenoxy)-12-hydroxytridecanoic acid
SMILESCC(=O)C(CCCCCCC(=O)O)CCCC(O)COc1ccccc1F
InChIInChI=1S/C21H31FO5/c1-16(23)17(9-4-2-3-5-14-21(25)26)10-8-11-18(24)15-27-20-13-7-6-12-19(20)22/h6-7,12-13,17-18,24H,2-5,8-11,14-15H2,1H3,(H,25,26)
InChIKeyBDSMKFBDYRNRNQ-UHFFFAOYSA-N
XLogP4.37
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-acetyl-13-(3-acetylphenoxy)-12-hydroxytridecanoic acid
CID 22759273
(8R,12S)-13-(4-fluorophenoxy)-12-hydroxy-8-methylsulfonyltridecanoic acid
CID 129387928
8-acetyl-13-(2,4-dichlorophenoxy)-12-hydroxytridec-5-ynoic acid
CID 22759282
(8S,12R)-8-acetyl-12-hydroxytridecanoic acid
CID 129396183
6-[2-(2-fluorophenoxy)ethyl-methylamino]-6-oxohexanoic acid
CID 60952825
3-[1-(2-fluorophenoxy)propan-2-ylamino]propanoic acid
CID 167878771
3-(2-fluorophenoxy)-2-hydroxypropan-1-olate
CID 45496401
ethyl 8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridecanoate
CID 22759222
ethene;(2R)-1-(2-fluorophenoxy)-5-methylheptan-2-ol
CID 142043711
12-acetyloctadecanoic acid
CID 23455085
methyl 2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]acetate
CID 60904476
methyl 3-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]propanoate
CID 54935588

Frequently Asked Questions

What is the IUPAC name of 8-acetyl-13-(2-fluorophenoxy)-12-hydroxytridecanoic acid?
The IUPAC name of 8-acetyl-13-(2-fluorophenoxy)-12-hydroxytridecanoic acid (CID 22759250) is 8-acetyl-13-(2-fluorophenoxy)-12-hydroxytridecanoic acid.
What is the SMILES notation for 8-acetyl-13-(2-fluorophenoxy)-12-hydroxytridecanoic acid?
The canonical SMILES for 8-acetyl-13-(2-fluorophenoxy)-12-hydroxytridecanoic acid is CC(=O)C(CCCCCCC(=O)O)CCCC(O)COc1ccccc1F.
What is the InChIKey of 8-acetyl-13-(2-fluorophenoxy)-12-hydroxytridecanoic acid?
The InChIKey is BDSMKFBDYRNRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FO5/c1-16(23)17(9-4-2-3-5-14-21(25)26)10-8-11-18(24)15-27-20-13-7-6-12-19(20)22/h6-7,12-13,17-18,24H,2-5,8-11,14-15H2,1H3,(H,25,26).
What are the key properties of 8-acetyl-13-(2-fluorophenoxy)-12-hydroxytridecanoic acid?
8-acetyl-13-(2-fluorophenoxy)-12-hydroxytridecanoic acid has a molecular weight of 382.47 g/mol, XLogP of 4.37, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-13-(2-fluorophenoxy)-12-hydroxytridecanoic acid is sourced from PubChem (CID 22759250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).