(E)-5,6,9-trihydroxy-9-methyloctadec-7-enoic acid

C19H36O5 — CID 156679904

IUPAC(E)-5,6,9-trihydroxy-9-methyloctadec-7-enoic acid
SMILESCCCCCCCCCC(C)(O)/C=C/C(O)C(O)CCCC(=O)O
InChIInChI=1S/C19H36O5/c1-3-4-5-6-7-8-9-14-19(2,24)15-13-17(21)16(20)11-10-12-18(22)23/h13,15-17,20-21,24H,3-12,14H2,1-2H3,(H,22,23)/b15-13+
InChIKeyQLYHCLNNMRBVPF-FYWRMAATSA-N
MW344.49 g/mol
LogP3.41
Rot. Bonds15

About (E)-5,6,9-trihydroxy-9-methyloctadec-7-enoic acid

(E)-5,6,9-trihydroxy-9-methyloctadec-7-enoic acid (PubChem CID 156679904) has the molecular formula C19H36O5 and a molecular weight of 344.49 g/mol. Its IUPAC name is (E)-5,6,9-trihydroxy-9-methyloctadec-7-enoic acid.

Molecular Properties

Compound Name(E)-5,6,9-trihydroxy-9-methyloctadec-7-enoic acid
PubChem CID156679904
Molecular FormulaC19H36O5
Molecular Weight344.49 g/mol
Exact Mass344.26
IUPAC Name(E)-5,6,9-trihydroxy-9-methyloctadec-7-enoic acid
SMILESCCCCCCCCCC(C)(O)/C=C/C(O)C(O)CCCC(=O)O
InChIInChI=1S/C19H36O5/c1-3-4-5-6-7-8-9-14-19(2,24)15-13-17(21)16(20)11-10-12-18(22)23/h13,15-17,20-21,24H,3-12,14H2,1-2H3,(H,22,23)/b15-13+
InChIKeyQLYHCLNNMRBVPF-FYWRMAATSA-N
XLogP3.41
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.49
LogP ≤ 53.41
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 (E)-5,6,9-trihydroxy-9-methyloctadec-7-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

(6R,7S,10R)-6,7,10-trihydroxyoctadec-8-enoic acid
CID 162875566
(E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid
CID 156679628
5,6-dihydroxyoctadecanoic acid
CID 5282926
(5R,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid
CID 51668907
(6E,8E,10E,12E)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoic acid
CID 5353726
(E)-10,11-dihydroxyoctadec-12-enoic acid
CID 44633868
(11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid
CID 87507613
(7S,8S)-7,8-dihydroxytetradecanoic acid
CID 101332605
bis((7E,11Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11-dienoic acid);(7E,11Z)-5,6-dihydroxy-9-oxoicosa-7,11-dienoic acid;(7E,11Z)-5,6,9-trihydroxy-9-methylicosa-7,11-dienoic acid;(8Z,11Z)-5,6,7-trihydroxy-7-methylicosa-8,11-dienoic acid;bis((7E,11Z)-5,6,9-trihydroxy-2,2,9-trimethylicosa-7,11-dienoic acid);bis((8Z,11Z)-5,6,7-trihydroxy-2,2,7-trimethylicosa-8,11-dienoic acid)
CID 157245634
7-hydroxy-7-methyldodecanoic acid
CID 21420590
(Z,5R,8R,11R)-5,8,11-trihydroxyoctadec-9-enoic acid
CID 93472788
(Z)-7,10-dihydroxyoctadec-8-enoic acid
CID 56776194

Frequently Asked Questions

What is the IUPAC name of (E)-5,6,9-trihydroxy-9-methyloctadec-7-enoic acid?
The IUPAC name of (E)-5,6,9-trihydroxy-9-methyloctadec-7-enoic acid (CID 156679904) is (E)-5,6,9-trihydroxy-9-methyloctadec-7-enoic acid.
What is the SMILES notation for (E)-5,6,9-trihydroxy-9-methyloctadec-7-enoic acid?
The canonical SMILES for (E)-5,6,9-trihydroxy-9-methyloctadec-7-enoic acid is CCCCCCCCCC(C)(O)/C=C/C(O)C(O)CCCC(=O)O.
What is the InChIKey of (E)-5,6,9-trihydroxy-9-methyloctadec-7-enoic acid?
The InChIKey is QLYHCLNNMRBVPF-FYWRMAATSA-N. The full InChI is InChI=1S/C19H36O5/c1-3-4-5-6-7-8-9-14-19(2,24)15-13-17(21)16(20)11-10-12-18(22)23/h13,15-17,20-21,24H,3-12,14H2,1-2H3,(H,22,23)/b15-13+.
What are the key properties of (E)-5,6,9-trihydroxy-9-methyloctadec-7-enoic acid?
(E)-5,6,9-trihydroxy-9-methyloctadec-7-enoic acid has a molecular weight of 344.49 g/mol, XLogP of 3.41, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,6,9-trihydroxy-9-methyloctadec-7-enoic acid is sourced from PubChem (CID 156679904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).