(E)-9,12,13-trihydroxyoctadec-2-enoic acid

C18H34O5 — CID 87252445

IUPAC(E)-9,12,13-trihydroxyoctadec-2-enoic acid
SMILESCCCCCC(O)C(O)CCC(O)CCCCC/C=C/C(=O)O
InChIInChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h9,12,15-17,19-21H,2-8,10-11,13-14H2,1H3,(H,22,23)/b12-9+
InChIKeyDHEMUGXMYJZOMF-FMIVXFBMSA-N
MW330.47 g/mol
LogP3.02
Rot. Bonds15

About (E)-9,12,13-trihydroxyoctadec-2-enoic acid

(E)-9,12,13-trihydroxyoctadec-2-enoic acid (PubChem CID 87252445) has the molecular formula C18H34O5 and a molecular weight of 330.47 g/mol. Its IUPAC name is (E)-9,12,13-trihydroxyoctadec-2-enoic acid.

Molecular Properties

Compound Name(E)-9,12,13-trihydroxyoctadec-2-enoic acid
PubChem CID87252445
Molecular FormulaC18H34O5
Molecular Weight330.47 g/mol
Exact Mass330.24
IUPAC Name(E)-9,12,13-trihydroxyoctadec-2-enoic acid
SMILESCCCCCC(O)C(O)CCC(O)CCCCC/C=C/C(=O)O
InChIInChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h9,12,15-17,19-21H,2-8,10-11,13-14H2,1H3,(H,22,23)/b12-9+
InChIKeyDHEMUGXMYJZOMF-FMIVXFBMSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

12,13-dihydroxyoctadec-2-enoic acid
CID 71343147
14-hydroxyicos-2-enoic acid
CID 54225996
11-hydroxypentadec-2-enoic acid
CID 162983544
7,10,13-trihydroxyoctadec-2-enoic acid
CID 146242236
7,10,14-trihydroxyoctadec-2-enoic acid
CID 146242425
5,8-dihydroxyoctadec-2-enoic acid
CID 162533273
13,14-dihydroxydocosa-2,4,6-trienoic acid
CID 169110942
(2E,4E,6E)-15-hydroxyicosa-2,4,6-trienoic acid
CID 6439617
undec-2-enoic acid
CID 519180
10-methylheptadec-2-enoic acid
CID 176885853
icosa-2,11-dienoic acid
CID 54537818
bis(heptadec-2-enoic acid);zinc
CID 172555643

Frequently Asked Questions

What is the IUPAC name of (E)-9,12,13-trihydroxyoctadec-2-enoic acid?
The IUPAC name of (E)-9,12,13-trihydroxyoctadec-2-enoic acid (CID 87252445) is (E)-9,12,13-trihydroxyoctadec-2-enoic acid.
What is the SMILES notation for (E)-9,12,13-trihydroxyoctadec-2-enoic acid?
The canonical SMILES for (E)-9,12,13-trihydroxyoctadec-2-enoic acid is CCCCCC(O)C(O)CCC(O)CCCCC/C=C/C(=O)O.
What is the InChIKey of (E)-9,12,13-trihydroxyoctadec-2-enoic acid?
The InChIKey is DHEMUGXMYJZOMF-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h9,12,15-17,19-21H,2-8,10-11,13-14H2,1H3,(H,22,23)/b12-9+.
What are the key properties of (E)-9,12,13-trihydroxyoctadec-2-enoic acid?
(E)-9,12,13-trihydroxyoctadec-2-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)-9,12,13-trihydroxyoctadec-2-enoic acid is sourced from PubChem (CID 87252445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).