(10E,12E,14E,16S)-16-hydroxy-9-oxooctadeca-10,12,14-trienoic acid

C18H28O4 — CID 22956671

IUPAC(10E,12E,14E,16S)-16-hydroxy-9-oxooctadeca-10,12,14-trienoic acid
SMILESCC[C@H](O)/C=C/C=C/C=C/C(=O)CCCCCCCC(=O)O
InChIInChI=1S/C18H28O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h6-8,10,12,14,16,19H,2-5,9,11,13,15H2,1H3,(H,21,22)/b7-6+,12-8+,14-10+/t16-/m0/s1
InChIKeyKLFMLBSZQZVKDC-JMJILCHISA-N
MW308.42 g/mol
LogP3.81
Rot. Bonds13

About (10E,12E,14E,16S)-16-hydroxy-9-oxooctadeca-10,12,14-trienoic acid

(10E,12E,14E,16S)-16-hydroxy-9-oxooctadeca-10,12,14-trienoic acid (PubChem CID 22956671) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is (10E,12E,14E,16S)-16-hydroxy-9-oxooctadeca-10,12,14-trienoic acid.

Molecular Properties

Compound Name(10E,12E,14E,16S)-16-hydroxy-9-oxooctadeca-10,12,14-trienoic acid
PubChem CID22956671
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name(10E,12E,14E,16S)-16-hydroxy-9-oxooctadeca-10,12,14-trienoic acid
SMILESCC[C@H](O)/C=C/C=C/C=C/C(=O)CCCCCCCC(=O)O
InChIInChI=1S/C18H28O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h6-8,10,12,14,16,19H,2-5,9,11,13,15H2,1H3,(H,21,22)/b7-6+,12-8+,14-10+/t16-/m0/s1
InChIKeyKLFMLBSZQZVKDC-JMJILCHISA-N
XLogP3.81
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10E,12E,14E,16S)-16-hydroxy-9-oxooctadeca-10,12,14-trienoic acid?
The IUPAC name of (10E,12E,14E,16S)-16-hydroxy-9-oxooctadeca-10,12,14-trienoic acid (CID 22956671) is (10E,12E,14E,16S)-16-hydroxy-9-oxooctadeca-10,12,14-trienoic acid.
What is the SMILES notation for (10E,12E,14E,16S)-16-hydroxy-9-oxooctadeca-10,12,14-trienoic acid?
The canonical SMILES for (10E,12E,14E,16S)-16-hydroxy-9-oxooctadeca-10,12,14-trienoic acid is CC[C@H](O)/C=C/C=C/C=C/C(=O)CCCCCCCC(=O)O.
What is the InChIKey of (10E,12E,14E,16S)-16-hydroxy-9-oxooctadeca-10,12,14-trienoic acid?
The InChIKey is KLFMLBSZQZVKDC-JMJILCHISA-N. The full InChI is InChI=1S/C18H28O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h6-8,10,12,14,16,19H,2-5,9,11,13,15H2,1H3,(H,21,22)/b7-6+,12-8+,14-10+/t16-/m0/s1.
What are the key properties of (10E,12E,14E,16S)-16-hydroxy-9-oxooctadeca-10,12,14-trienoic acid?
(10E,12E,14E,16S)-16-hydroxy-9-oxooctadeca-10,12,14-trienoic acid has a molecular weight of 308.42 g/mol, XLogP of 3.81, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10E,12E,14E,16S)-16-hydroxy-9-oxooctadeca-10,12,14-trienoic acid is sourced from PubChem (CID 22956671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).