(Z,8S,9S)-16-(3,5-difluorophenyl)-9,11,14-trihydroxy-8-methylhexadec-11-en-15-ynoic acid

C23H30F2O5 — CID 163642657

IUPAC(Z,8S,9S)-16-(3,5-difluorophenyl)-9,11,14-trihydroxy-8-methylhexadec-11-en-15-ynoic acid
SMILESC[C@@H](CCCCCCC(=O)O)[C@@H](O)C/C(O)=C/CC(O)C#Cc1cc(F)cc(F)c1
InChIInChI=1S/C23H30F2O5/c1-16(6-4-2-3-5-7-23(29)30)22(28)15-21(27)11-10-20(26)9-8-17-12-18(24)14-19(25)13-17/h11-14,16,20,22,26-28H,2-7,10,15H2,1H3,(H,29,30)/b21-11-/t16-,20?,22-/m0/s1
InChIKeyIFOSBZDJJGJSAA-QSUDNNGUSA-N
MW424.48 g/mol
LogP4.32
Rot. Bonds12

About (Z,8S,9S)-16-(3,5-difluorophenyl)-9,11,14-trihydroxy-8-methylhexadec-11-en-15-ynoic acid

(Z,8S,9S)-16-(3,5-difluorophenyl)-9,11,14-trihydroxy-8-methylhexadec-11-en-15-ynoic acid (PubChem CID 163642657) has the molecular formula C23H30F2O5 and a molecular weight of 424.48 g/mol. Its IUPAC name is (Z,8S,9S)-16-(3,5-difluorophenyl)-9,11,14-trihydroxy-8-methylhexadec-11-en-15-ynoic acid.

Molecular Properties

Compound Name(Z,8S,9S)-16-(3,5-difluorophenyl)-9,11,14-trihydroxy-8-methylhexadec-11-en-15-ynoic acid
PubChem CID163642657
Molecular FormulaC23H30F2O5
Molecular Weight424.48 g/mol
Exact Mass424.21
IUPAC Name(Z,8S,9S)-16-(3,5-difluorophenyl)-9,11,14-trihydroxy-8-methylhexadec-11-en-15-ynoic acid
SMILESC[C@@H](CCCCCCC(=O)O)[C@@H](O)C/C(O)=C/CC(O)C#Cc1cc(F)cc(F)c1
InChIInChI=1S/C23H30F2O5/c1-16(6-4-2-3-5-7-23(29)30)22(28)15-21(27)11-10-20(26)9-8-17-12-18(24)14-19(25)13-17/h11-14,16,20,22,26-28H,2-7,10,15H2,1H3,(H,29,30)/b21-11-/t16-,20?,22-/m0/s1
InChIKeyIFOSBZDJJGJSAA-QSUDNNGUSA-N
XLogP4.32
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(8S,9S,11S)-16-(3,4-difluorophenyl)-9,11,14-trihydroxy-8-methylhexadec-15-ynoic acid
CID 126625965
(10R,11R)-10,11-dihydroxydodecanoic acid
CID 91394357
22-hydroxynonacosa-24,27-dienoic acid
CID 169277076
20-hydroxyhenicosanoic acid
CID 19591814
19-hydroxyicosanoic acid
CID 14535566
7,8-dihydroxyhexadecanedioic acid
CID 14556981
17-hydroxydocos-19-enoic acid
CID 169277016
12-hydroxyheptadec-14-enoic acid
CID 169277009
9-methyl-11-octan-2-yl-10-octylnonadecanedioic acid
CID 58224531
19-hydroxytricos-21-enoic acid
CID 169277159
15-bromohexadecanoic acid
CID 22242436
16-methylheptadecanoic acid
CID 87200881

Frequently Asked Questions

What is the IUPAC name of (Z,8S,9S)-16-(3,5-difluorophenyl)-9,11,14-trihydroxy-8-methylhexadec-11-en-15-ynoic acid?
The IUPAC name of (Z,8S,9S)-16-(3,5-difluorophenyl)-9,11,14-trihydroxy-8-methylhexadec-11-en-15-ynoic acid (CID 163642657) is (Z,8S,9S)-16-(3,5-difluorophenyl)-9,11,14-trihydroxy-8-methylhexadec-11-en-15-ynoic acid.
What is the SMILES notation for (Z,8S,9S)-16-(3,5-difluorophenyl)-9,11,14-trihydroxy-8-methylhexadec-11-en-15-ynoic acid?
The canonical SMILES for (Z,8S,9S)-16-(3,5-difluorophenyl)-9,11,14-trihydroxy-8-methylhexadec-11-en-15-ynoic acid is C[C@@H](CCCCCCC(=O)O)[C@@H](O)C/C(O)=C/CC(O)C#Cc1cc(F)cc(F)c1.
What is the InChIKey of (Z,8S,9S)-16-(3,5-difluorophenyl)-9,11,14-trihydroxy-8-methylhexadec-11-en-15-ynoic acid?
The InChIKey is IFOSBZDJJGJSAA-QSUDNNGUSA-N. The full InChI is InChI=1S/C23H30F2O5/c1-16(6-4-2-3-5-7-23(29)30)22(28)15-21(27)11-10-20(26)9-8-17-12-18(24)14-19(25)13-17/h11-14,16,20,22,26-28H,2-7,10,15H2,1H3,(H,29,30)/b21-11-/t16-,20?,22-/m0/s1.
What are the key properties of (Z,8S,9S)-16-(3,5-difluorophenyl)-9,11,14-trihydroxy-8-methylhexadec-11-en-15-ynoic acid?
(Z,8S,9S)-16-(3,5-difluorophenyl)-9,11,14-trihydroxy-8-methylhexadec-11-en-15-ynoic acid has a molecular weight of 424.48 g/mol, XLogP of 4.32, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,8S,9S)-16-(3,5-difluorophenyl)-9,11,14-trihydroxy-8-methylhexadec-11-en-15-ynoic acid is sourced from PubChem (CID 163642657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).