(E,9S,10R,13S)-9,10,13-trihydroxyoctadec-11-enoic acid

C18H34O5 — CID 14968868

IUPAC(E,9S,10R,13S)-9,10,13-trihydroxyoctadec-11-enoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H](O)[C@@H](O)CCCCCCCC(=O)O
InChIInChI=1S/C18H34O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17+/m0/s1
InChIKeyNTVFQBIHLSPEGQ-SYMVGPSASA-N
MW330.47 g/mol
LogP3.02
Rot. Bonds15

About (E,9S,10R,13S)-9,10,13-trihydroxyoctadec-11-enoic acid

(E,9S,10R,13S)-9,10,13-trihydroxyoctadec-11-enoic acid (PubChem CID 14968868) has the molecular formula C18H34O5 and a molecular weight of 330.47 g/mol. Its IUPAC name is (E,9S,10R,13S)-9,10,13-trihydroxyoctadec-11-enoic acid.

Molecular Properties

Compound Name(E,9S,10R,13S)-9,10,13-trihydroxyoctadec-11-enoic acid
PubChem CID14968868
Molecular FormulaC18H34O5
Molecular Weight330.47 g/mol
Exact Mass330.24
IUPAC Name(E,9S,10R,13S)-9,10,13-trihydroxyoctadec-11-enoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H](O)[C@@H](O)CCCCCCCC(=O)O
InChIInChI=1S/C18H34O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17+/m0/s1
InChIKeyNTVFQBIHLSPEGQ-SYMVGPSASA-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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Frequently Asked Questions

What is the IUPAC name of (E,9S,10R,13S)-9,10,13-trihydroxyoctadec-11-enoic acid?
The IUPAC name of (E,9S,10R,13S)-9,10,13-trihydroxyoctadec-11-enoic acid (CID 14968868) is (E,9S,10R,13S)-9,10,13-trihydroxyoctadec-11-enoic acid.
What is the SMILES notation for (E,9S,10R,13S)-9,10,13-trihydroxyoctadec-11-enoic acid?
The canonical SMILES for (E,9S,10R,13S)-9,10,13-trihydroxyoctadec-11-enoic acid is CCCCC[C@H](O)/C=C/[C@@H](O)[C@@H](O)CCCCCCCC(=O)O.
What is the InChIKey of (E,9S,10R,13S)-9,10,13-trihydroxyoctadec-11-enoic acid?
The InChIKey is NTVFQBIHLSPEGQ-SYMVGPSASA-N. The full InChI is InChI=1S/C18H34O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17+/m0/s1.
What are the key properties of (E,9S,10R,13S)-9,10,13-trihydroxyoctadec-11-enoic acid?
(E,9S,10R,13S)-9,10,13-trihydroxyoctadec-11-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,9S,10R,13S)-9,10,13-trihydroxyoctadec-11-enoic acid is sourced from PubChem (CID 14968868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).