(E)-8,11,12-trihydroxyoctadec-9-enoic acid

C18H34O5 — CID 5321949

IUPAC(E)-8,11,12-trihydroxyoctadec-9-enoic acid
SMILESCCCCCCC(O)C(O)/C=C/C(O)CCCCCCC(=O)O
InChIInChI=1S/C18H34O5/c1-2-3-4-8-11-16(20)17(21)14-13-15(19)10-7-5-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+
InChIKeyYFCZLXRIKFCQFU-BUHFOSPRSA-N
MW330.47 g/mol
LogP3.02
Rot. Bonds15

About (E)-8,11,12-trihydroxyoctadec-9-enoic acid

(E)-8,11,12-trihydroxyoctadec-9-enoic acid (PubChem CID 5321949) has the molecular formula C18H34O5 and a molecular weight of 330.47 g/mol. Its IUPAC name is (E)-8,11,12-trihydroxyoctadec-9-enoic acid.

Molecular Properties

Compound Name(E)-8,11,12-trihydroxyoctadec-9-enoic acid
PubChem CID5321949
Molecular FormulaC18H34O5
Molecular Weight330.47 g/mol
Exact Mass330.24
IUPAC Name(E)-8,11,12-trihydroxyoctadec-9-enoic acid
SMILESCCCCCCC(O)C(O)/C=C/C(O)CCCCCCC(=O)O
InChIInChI=1S/C18H34O5/c1-2-3-4-8-11-16(20)17(21)14-13-15(19)10-7-5-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+
InChIKeyYFCZLXRIKFCQFU-BUHFOSPRSA-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

CID 643684
CID 643684
CID 5283468
CID 5283468
CID 6436630
CID 6436630
CID 5280914
CID 5280914
CID 5354133
CID 5354133
CID 5312830
CID 5312830
CID 5319879
CID 5319879
CID 23716429
CID 23716429
CID 6433266
CID 6433266
CID 5283469
CID 5283469
CID 5367328
CID 5367328
CID 5283147
CID 5283147

Frequently Asked Questions

What is the IUPAC name of (E)-8,11,12-trihydroxyoctadec-9-enoic acid?
The IUPAC name of (E)-8,11,12-trihydroxyoctadec-9-enoic acid (CID 5321949) is (E)-8,11,12-trihydroxyoctadec-9-enoic acid.
What is the SMILES notation for (E)-8,11,12-trihydroxyoctadec-9-enoic acid?
The canonical SMILES for (E)-8,11,12-trihydroxyoctadec-9-enoic acid is CCCCCCC(O)C(O)/C=C/C(O)CCCCCCC(=O)O.
What is the InChIKey of (E)-8,11,12-trihydroxyoctadec-9-enoic acid?
The InChIKey is YFCZLXRIKFCQFU-BUHFOSPRSA-N. The full InChI is InChI=1S/C18H34O5/c1-2-3-4-8-11-16(20)17(21)14-13-15(19)10-7-5-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+.
What are the key properties of (E)-8,11,12-trihydroxyoctadec-9-enoic acid?
(E)-8,11,12-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)-8,11,12-trihydroxyoctadec-9-enoic acid is sourced from PubChem (CID 5321949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).