8-hydroxyoctadec-17-en-10,12-diynoic acid

C18H26O3 — CID 5312841

IUPAC8-hydroxyoctadec-17-en-10,12-diynoic acid
SMILESC=CCCCC#CC#CCC(O)CCCCCCC(=O)O
InChIInChI=1S/C18H26O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h2,17,19H,1,3-5,9-10,12-16H2,(H,20,21)
InChIKeyMKFHJJAOYAVQNC-UHFFFAOYSA-N
MW290.40 g/mol
LogP3.53
Rot. Bonds11

About 8-hydroxyoctadec-17-en-10,12-diynoic acid

8-hydroxyoctadec-17-en-10,12-diynoic acid (PubChem CID 5312841) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 8-hydroxyoctadec-17-en-10,12-diynoic acid.

Molecular Properties

Compound Name8-hydroxyoctadec-17-en-10,12-diynoic acid
PubChem CID5312841
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name8-hydroxyoctadec-17-en-10,12-diynoic acid
SMILESC=CCCCC#CC#CCC(O)CCCCCCC(=O)O
InChIInChI=1S/C18H26O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h2,17,19H,1,3-5,9-10,12-16H2,(H,20,21)
InChIKeyMKFHJJAOYAVQNC-UHFFFAOYSA-N
XLogP3.53
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxyoctadec-17-en-10,12-diynoic acid?
The IUPAC name of 8-hydroxyoctadec-17-en-10,12-diynoic acid (CID 5312841) is 8-hydroxyoctadec-17-en-10,12-diynoic acid.
What is the SMILES notation for 8-hydroxyoctadec-17-en-10,12-diynoic acid?
The canonical SMILES for 8-hydroxyoctadec-17-en-10,12-diynoic acid is C=CCCCC#CC#CCC(O)CCCCCCC(=O)O.
What is the InChIKey of 8-hydroxyoctadec-17-en-10,12-diynoic acid?
The InChIKey is MKFHJJAOYAVQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h2,17,19H,1,3-5,9-10,12-16H2,(H,20,21).
What are the key properties of 8-hydroxyoctadec-17-en-10,12-diynoic acid?
8-hydroxyoctadec-17-en-10,12-diynoic acid has a molecular weight of 290.40 g/mol, XLogP of 3.53, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxyoctadec-17-en-10,12-diynoic acid is sourced from PubChem (CID 5312841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).