(8S,9R)-9-hydroxy-8-methyltridec-6-enoic acid

C14H26O3 — CID 54091133

IUPAC(8S,9R)-9-hydroxy-8-methyltridec-6-enoic acid
SMILESCCCC[C@@H](O)[C@@H](C)C=CCCCCC(=O)O
InChIInChI=1S/C14H26O3/c1-3-4-10-13(15)12(2)9-7-5-6-8-11-14(16)17/h7,9,12-13,15H,3-6,8,10-11H2,1-2H3,(H,16,17)/t12-,13+/m0/s1
InChIKeyWMPIORDZLBSYEG-QWHCGFSZSA-N
MW242.36 g/mol
LogP3.37
Rot. Bonds10

About (8S,9R)-9-hydroxy-8-methyltridec-6-enoic acid

(8S,9R)-9-hydroxy-8-methyltridec-6-enoic acid (PubChem CID 54091133) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is (8S,9R)-9-hydroxy-8-methyltridec-6-enoic acid.

Molecular Properties

Compound Name(8S,9R)-9-hydroxy-8-methyltridec-6-enoic acid
PubChem CID54091133
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name(8S,9R)-9-hydroxy-8-methyltridec-6-enoic acid
SMILESCCCC[C@@H](O)[C@@H](C)C=CCCCCC(=O)O
InChIInChI=1S/C14H26O3/c1-3-4-10-13(15)12(2)9-7-5-6-8-11-14(16)17/h7,9,12-13,15H,3-6,8,10-11H2,1-2H3,(H,16,17)/t12-,13+/m0/s1
InChIKeyWMPIORDZLBSYEG-QWHCGFSZSA-N
XLogP3.37
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E,7R,8S,18S)-7-hydroxy-8,18-dimethylicos-9-enoic acid
CID 162859448
(10S,11S)-10,11-dihydroxyoctadeca-8,12-dienoic acid
CID 162998890
(E)-10,11-dihydroxyoctadec-12-enoic acid
CID 44633868
(7R,8R,9S)-7,8,9-trihydroxyhexadec-10-enoic acid
CID 163042418
(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
9-methylnonadec-10-enoic acid
CID 57288184
(Z)-19-methyltricos-9-enoic acid
CID 170905210
6-hydroxy-5-methylundec-3-enoic acid
CID 139632743
9,12-dihydroxyhexadec-7-en-10-ynoic acid
CID 74318834
(Z)-12,13-dihydroxyoctadec-9-enoic acid
CID 10236635

Frequently Asked Questions

What is the IUPAC name of (8S,9R)-9-hydroxy-8-methyltridec-6-enoic acid?
The IUPAC name of (8S,9R)-9-hydroxy-8-methyltridec-6-enoic acid (CID 54091133) is (8S,9R)-9-hydroxy-8-methyltridec-6-enoic acid.
What is the SMILES notation for (8S,9R)-9-hydroxy-8-methyltridec-6-enoic acid?
The canonical SMILES for (8S,9R)-9-hydroxy-8-methyltridec-6-enoic acid is CCCC[C@@H](O)[C@@H](C)C=CCCCCC(=O)O.
What is the InChIKey of (8S,9R)-9-hydroxy-8-methyltridec-6-enoic acid?
The InChIKey is WMPIORDZLBSYEG-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H26O3/c1-3-4-10-13(15)12(2)9-7-5-6-8-11-14(16)17/h7,9,12-13,15H,3-6,8,10-11H2,1-2H3,(H,16,17)/t12-,13+/m0/s1.
What are the key properties of (8S,9R)-9-hydroxy-8-methyltridec-6-enoic acid?
(8S,9R)-9-hydroxy-8-methyltridec-6-enoic acid has a molecular weight of 242.36 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R)-9-hydroxy-8-methyltridec-6-enoic acid is sourced from PubChem (CID 54091133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).