(7R,8R,9S)-7,8,9-trihydroxyhexadec-10-enoic acid

C16H30O5 — CID 163042418

IUPAC(7R,8R,9S)-7,8,9-trihydroxyhexadec-10-enoic acid
SMILESCCCCCC=C[C@H](O)[C@H](O)[C@H](O)CCCCCC(=O)O
InChIInChI=1S/C16H30O5/c1-2-3-4-5-7-10-13(17)16(21)14(18)11-8-6-9-12-15(19)20/h7,10,13-14,16-18,21H,2-6,8-9,11-12H2,1H3,(H,19,20)/t13-,14+,16-/m0/s1
InChIKeyGTJOQTFPQLBALB-LZWOXQAQSA-N
MW302.41 g/mol
LogP2.24
Rot. Bonds13

About (7R,8R,9S)-7,8,9-trihydroxyhexadec-10-enoic acid

(7R,8R,9S)-7,8,9-trihydroxyhexadec-10-enoic acid (PubChem CID 163042418) has the molecular formula C16H30O5 and a molecular weight of 302.41 g/mol. Its IUPAC name is (7R,8R,9S)-7,8,9-trihydroxyhexadec-10-enoic acid.

Molecular Properties

Compound Name(7R,8R,9S)-7,8,9-trihydroxyhexadec-10-enoic acid
PubChem CID163042418
Molecular FormulaC16H30O5
Molecular Weight302.41 g/mol
Exact Mass302.21
IUPAC Name(7R,8R,9S)-7,8,9-trihydroxyhexadec-10-enoic acid
SMILESCCCCCC=C[C@H](O)[C@H](O)[C@H](O)CCCCCC(=O)O
InChIInChI=1S/C16H30O5/c1-2-3-4-5-7-10-13(17)16(21)14(18)11-8-6-9-12-15(19)20/h7,10,13-14,16-18,21H,2-6,8-9,11-12H2,1H3,(H,19,20)/t13-,14+,16-/m0/s1
InChIKeyGTJOQTFPQLBALB-LZWOXQAQSA-N
XLogP2.24
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7R,8R,9S)-7,8,9-trihydroxyhexadec-10-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-10,11-dihydroxyoctadec-12-enoic acid
CID 44633868
(10S,11S)-10,11-dihydroxyoctadeca-8,12-dienoic acid
CID 162998890
(E,13R)-13-hydroxyoctadec-11-enoic acid
CID 56935869
(Z,16R)-16-hydroxyhenicos-14-enoic acid
CID 11439238
(E,12R)-12-hydroxyheptadec-10-enoic acid
CID 129382398
(Z)-9,10,11-trihydroxy-2,2-dimethyloctadec-12-enoic acid
CID 156679594
(Z)-12,13-dihydroxyoctadec-9-enoic acid
CID 10236635
9-methylnonadec-10-enoic acid
CID 57288184
14-hydroxydotriacont-20-enoic acid
CID 168720018
(Z)-8-hydroxytetracos-15-enoic acid
CID 161317669
(8S,9R)-9-hydroxy-8-methyltridec-6-enoic acid
CID 54091133
(E)-15-chlorodocos-13-enoic acid
CID 141253308

Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S)-7,8,9-trihydroxyhexadec-10-enoic acid?
The IUPAC name of (7R,8R,9S)-7,8,9-trihydroxyhexadec-10-enoic acid (CID 163042418) is (7R,8R,9S)-7,8,9-trihydroxyhexadec-10-enoic acid.
What is the SMILES notation for (7R,8R,9S)-7,8,9-trihydroxyhexadec-10-enoic acid?
The canonical SMILES for (7R,8R,9S)-7,8,9-trihydroxyhexadec-10-enoic acid is CCCCCC=C[C@H](O)[C@H](O)[C@H](O)CCCCCC(=O)O.
What is the InChIKey of (7R,8R,9S)-7,8,9-trihydroxyhexadec-10-enoic acid?
The InChIKey is GTJOQTFPQLBALB-LZWOXQAQSA-N. The full InChI is InChI=1S/C16H30O5/c1-2-3-4-5-7-10-13(17)16(21)14(18)11-8-6-9-12-15(19)20/h7,10,13-14,16-18,21H,2-6,8-9,11-12H2,1H3,(H,19,20)/t13-,14+,16-/m0/s1.
What are the key properties of (7R,8R,9S)-7,8,9-trihydroxyhexadec-10-enoic acid?
(7R,8R,9S)-7,8,9-trihydroxyhexadec-10-enoic acid has a molecular weight of 302.41 g/mol, XLogP of 2.24, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S)-7,8,9-trihydroxyhexadec-10-enoic acid is sourced from PubChem (CID 163042418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).