8-acetyl-12-hydroxy-13-(3,3,3-trifluoropropoxy)tridecanoic acid

C18H31F3O5 — CID 22759342

IUPAC8-acetyl-12-hydroxy-13-(3,3,3-trifluoropropoxy)tridecanoic acid
SMILESCC(=O)C(CCCCCCC(=O)O)CCCC(O)COCCC(F)(F)F
InChIInChI=1S/C18H31F3O5/c1-14(22)15(7-4-2-3-5-10-17(24)25)8-6-9-16(23)13-26-12-11-18(19,20)21/h15-16,23H,2-13H2,1H3,(H,24,25)
InChIKeyGXKUUYCHBSWTMT-UHFFFAOYSA-N
MW384.44 g/mol
LogP4.12
Rot. Bonds16

About 8-acetyl-12-hydroxy-13-(3,3,3-trifluoropropoxy)tridecanoic acid

8-acetyl-12-hydroxy-13-(3,3,3-trifluoropropoxy)tridecanoic acid (PubChem CID 22759342) has the molecular formula C18H31F3O5 and a molecular weight of 384.44 g/mol. Its IUPAC name is 8-acetyl-12-hydroxy-13-(3,3,3-trifluoropropoxy)tridecanoic acid.

Molecular Properties

Compound Name8-acetyl-12-hydroxy-13-(3,3,3-trifluoropropoxy)tridecanoic acid
PubChem CID22759342
Molecular FormulaC18H31F3O5
Molecular Weight384.44 g/mol
Exact Mass384.21
IUPAC Name8-acetyl-12-hydroxy-13-(3,3,3-trifluoropropoxy)tridecanoic acid
SMILESCC(=O)C(CCCCCCC(=O)O)CCCC(O)COCCC(F)(F)F
InChIInChI=1S/C18H31F3O5/c1-14(22)15(7-4-2-3-5-10-17(24)25)8-6-9-16(23)13-26-12-11-18(19,20)21/h15-16,23H,2-13H2,1H3,(H,24,25)
InChIKeyGXKUUYCHBSWTMT-UHFFFAOYSA-N
XLogP4.12
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.12
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

Glyceryl Isostearate
CID 3016527
Polyglyceryl-2 Isostearate
CID 9910684
Polyglyceryl-2 Isopalmitate
CID 139032931
2,3-Dihydroxypropyl 14-methylpentadecanoate
CID 128631
2,3-Dihydroxypropyl 15-methylhexadecanoate
CID 128632
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 10-methylundecanoate
CID 131802084
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 11-methyldodecanoate
CID 131802086
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 10-methyldodecanoate
CID 131802087
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 12-methyltridecanoate
CID 131802089
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 13-methyltetradecanoate
CID 131802091
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 12-methyltetradecanoate
CID 131802092
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 14-methylpentadecanoate
CID 131802093

Frequently Asked Questions

What is the IUPAC name of 8-acetyl-12-hydroxy-13-(3,3,3-trifluoropropoxy)tridecanoic acid?
The IUPAC name of 8-acetyl-12-hydroxy-13-(3,3,3-trifluoropropoxy)tridecanoic acid (CID 22759342) is 8-acetyl-12-hydroxy-13-(3,3,3-trifluoropropoxy)tridecanoic acid.
What is the SMILES notation for 8-acetyl-12-hydroxy-13-(3,3,3-trifluoropropoxy)tridecanoic acid?
The canonical SMILES for 8-acetyl-12-hydroxy-13-(3,3,3-trifluoropropoxy)tridecanoic acid is CC(=O)C(CCCCCCC(=O)O)CCCC(O)COCCC(F)(F)F.
What is the InChIKey of 8-acetyl-12-hydroxy-13-(3,3,3-trifluoropropoxy)tridecanoic acid?
The InChIKey is GXKUUYCHBSWTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F3O5/c1-14(22)15(7-4-2-3-5-10-17(24)25)8-6-9-16(23)13-26-12-11-18(19,20)21/h15-16,23H,2-13H2,1H3,(H,24,25).
What are the key properties of 8-acetyl-12-hydroxy-13-(3,3,3-trifluoropropoxy)tridecanoic acid?
8-acetyl-12-hydroxy-13-(3,3,3-trifluoropropoxy)tridecanoic acid has a molecular weight of 384.44 g/mol, XLogP of 4.12, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-12-hydroxy-13-(3,3,3-trifluoropropoxy)tridecanoic acid is sourced from PubChem (CID 22759342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).