(E)-2-hydroxyoctadec-8-en-10,12-diynoic acid

C18H26O3 — CID 46911432

IUPAC(E)-2-hydroxyoctadec-8-en-10,12-diynoic acid
SMILESCCCCCC#CC#C/C=C/CCCCCC(O)C(=O)O
InChIInChI=1S/C18H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h10-11,17,19H,2-5,12-16H2,1H3,(H,20,21)/b11-10+
InChIKeyRCWDHZPKSISOFD-ZHACJKMWSA-N
MW290.40 g/mol
LogP3.53
Rot. Bonds10

About (E)-2-hydroxyoctadec-8-en-10,12-diynoic acid

(E)-2-hydroxyoctadec-8-en-10,12-diynoic acid (PubChem CID 46911432) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is (E)-2-hydroxyoctadec-8-en-10,12-diynoic acid.

Molecular Properties

Compound Name(E)-2-hydroxyoctadec-8-en-10,12-diynoic acid
PubChem CID46911432
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name(E)-2-hydroxyoctadec-8-en-10,12-diynoic acid
SMILESCCCCCC#CC#C/C=C/CCCCCC(O)C(=O)O
InChIInChI=1S/C18H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h10-11,17,19H,2-5,12-16H2,1H3,(H,20,21)/b11-10+
InChIKeyRCWDHZPKSISOFD-ZHACJKMWSA-N
XLogP3.53
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-hydroxyoctadec-8-en-10,12-diynoic acid?
The IUPAC name of (E)-2-hydroxyoctadec-8-en-10,12-diynoic acid (CID 46911432) is (E)-2-hydroxyoctadec-8-en-10,12-diynoic acid.
What is the SMILES notation for (E)-2-hydroxyoctadec-8-en-10,12-diynoic acid?
The canonical SMILES for (E)-2-hydroxyoctadec-8-en-10,12-diynoic acid is CCCCCC#CC#C/C=C/CCCCCC(O)C(=O)O.
What is the InChIKey of (E)-2-hydroxyoctadec-8-en-10,12-diynoic acid?
The InChIKey is RCWDHZPKSISOFD-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h10-11,17,19H,2-5,12-16H2,1H3,(H,20,21)/b11-10+.
What are the key properties of (E)-2-hydroxyoctadec-8-en-10,12-diynoic acid?
(E)-2-hydroxyoctadec-8-en-10,12-diynoic acid has a molecular weight of 290.40 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-hydroxyoctadec-8-en-10,12-diynoic acid is sourced from PubChem (CID 46911432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).