(E,5R,8R,12S)-5,8,12-trihydroxyoctadec-9-enoic acid

C18H34O5 — CID 163029856

IUPAC(E,5R,8R,12S)-5,8,12-trihydroxyoctadec-9-enoic acid
SMILESCCCCCC[C@H](O)C/C=C/[C@H](O)CC[C@H](O)CCCC(=O)O
InChIInChI=1S/C18H34O5/c1-2-3-4-5-8-15(19)9-6-10-16(20)13-14-17(21)11-7-12-18(22)23/h6,10,15-17,19-21H,2-5,7-9,11-14H2,1H3,(H,22,23)/b10-6+/t15-,16-,17+/m0/s1
InChIKeyLGADJSRSYLFTSG-SNXCEOOMSA-N
MW330.47 g/mol
LogP3.02
Rot. Bonds15

About (E,5R,8R,12S)-5,8,12-trihydroxyoctadec-9-enoic acid

(E,5R,8R,12S)-5,8,12-trihydroxyoctadec-9-enoic acid (PubChem CID 163029856) has the molecular formula C18H34O5 and a molecular weight of 330.47 g/mol. Its IUPAC name is (E,5R,8R,12S)-5,8,12-trihydroxyoctadec-9-enoic acid.

Molecular Properties

Compound Name(E,5R,8R,12S)-5,8,12-trihydroxyoctadec-9-enoic acid
PubChem CID163029856
Molecular FormulaC18H34O5
Molecular Weight330.47 g/mol
Exact Mass330.24
IUPAC Name(E,5R,8R,12S)-5,8,12-trihydroxyoctadec-9-enoic acid
SMILESCCCCCC[C@H](O)C/C=C/[C@H](O)CC[C@H](O)CCCC(=O)O
InChIInChI=1S/C18H34O5/c1-2-3-4-5-8-15(19)9-6-10-16(20)13-14-17(21)11-7-12-18(22)23/h6,10,15-17,19-21H,2-5,7-9,11-14H2,1H3,(H,22,23)/b10-6+/t15-,16-,17+/m0/s1
InChIKeyLGADJSRSYLFTSG-SNXCEOOMSA-N
XLogP3.02
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.02
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'}

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Related Compounds

(Z,5R,8R,11R)-5,8,11-trihydroxyoctadec-9-enoic acid
CID 93472788
5,8-dihydroxyoctadec-9-enoic acid
CID 74202868
(Z,12R)-5,12-dihydroxyoctadec-9-enoic acid
CID 87091224
(E,7R,11R)-heptadec-8-ene-7,11-diol
CID 101453637
5-hydroxyhexadecanoic acid
CID 5312761
18,21-dihydroxytriacontanoic acid
CID 169277047
(5S)-5-hydroxydecanoic acid
CID 6604110
5-hydroxydecanoic acid
CID 161390265
(E)-8-hydroxyicos-5-enoic acid
CID 14748256
(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
12-hydroxyhenicos-14-enoic acid
CID 169277303
12-hydroxyicos-14-enoic acid
CID 169277255

Frequently Asked Questions

What is the IUPAC name of (E,5R,8R,12S)-5,8,12-trihydroxyoctadec-9-enoic acid?
The IUPAC name of (E,5R,8R,12S)-5,8,12-trihydroxyoctadec-9-enoic acid (CID 163029856) is (E,5R,8R,12S)-5,8,12-trihydroxyoctadec-9-enoic acid.
What is the SMILES notation for (E,5R,8R,12S)-5,8,12-trihydroxyoctadec-9-enoic acid?
The canonical SMILES for (E,5R,8R,12S)-5,8,12-trihydroxyoctadec-9-enoic acid is CCCCCC[C@H](O)C/C=C/[C@H](O)CC[C@H](O)CCCC(=O)O.
What is the InChIKey of (E,5R,8R,12S)-5,8,12-trihydroxyoctadec-9-enoic acid?
The InChIKey is LGADJSRSYLFTSG-SNXCEOOMSA-N. The full InChI is InChI=1S/C18H34O5/c1-2-3-4-5-8-15(19)9-6-10-16(20)13-14-17(21)11-7-12-18(22)23/h6,10,15-17,19-21H,2-5,7-9,11-14H2,1H3,(H,22,23)/b10-6+/t15-,16-,17+/m0/s1.
What are the key properties of (E,5R,8R,12S)-5,8,12-trihydroxyoctadec-9-enoic acid?
(E,5R,8R,12S)-5,8,12-trihydroxyoctadec-9-enoic acid has a molecular weight of 330.47 g/mol, XLogP of 3.02, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R,8R,12S)-5,8,12-trihydroxyoctadec-9-enoic acid is sourced from PubChem (CID 163029856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).