12-ethenyl-17-formyloxyheptadec-8-enoic acid

C20H34O4 — CID 76749919

IUPAC12-ethenyl-17-formyloxyheptadec-8-enoic acid
SMILESC=CC(CCC=CCCCCCCC(=O)O)CCCCCOC=O
InChIInChI=1S/C20H34O4/c1-2-19(15-11-9-13-17-24-18-21)14-10-7-5-3-4-6-8-12-16-20(22)23/h2,5,7,18-19H,1,3-4,6,8-17H2,(H,22,23)
InChIKeyBZSIIDPBXKNQBW-UHFFFAOYSA-N
MW338.49 g/mol
LogP5.28
Rot. Bonds18

About 12-ethenyl-17-formyloxyheptadec-8-enoic acid

12-ethenyl-17-formyloxyheptadec-8-enoic acid (PubChem CID 76749919) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 12-ethenyl-17-formyloxyheptadec-8-enoic acid.

Molecular Properties

Compound Name12-ethenyl-17-formyloxyheptadec-8-enoic acid
PubChem CID76749919
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name12-ethenyl-17-formyloxyheptadec-8-enoic acid
SMILESC=CC(CCC=CCCCCCCC(=O)O)CCCCCOC=O
InChIInChI=1S/C20H34O4/c1-2-19(15-11-9-13-17-24-18-21)14-10-7-5-3-4-6-8-12-16-20(22)23/h2,5,7,18-19H,1,3-4,6,8-17H2,(H,22,23)
InChIKeyBZSIIDPBXKNQBW-UHFFFAOYSA-N
XLogP5.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 12-ethenyl-17-formyloxyheptadec-8-enoic acid?
The IUPAC name of 12-ethenyl-17-formyloxyheptadec-8-enoic acid (CID 76749919) is 12-ethenyl-17-formyloxyheptadec-8-enoic acid.
What is the SMILES notation for 12-ethenyl-17-formyloxyheptadec-8-enoic acid?
The canonical SMILES for 12-ethenyl-17-formyloxyheptadec-8-enoic acid is C=CC(CCC=CCCCCCCC(=O)O)CCCCCOC=O.
What is the InChIKey of 12-ethenyl-17-formyloxyheptadec-8-enoic acid?
The InChIKey is BZSIIDPBXKNQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-2-19(15-11-9-13-17-24-18-21)14-10-7-5-3-4-6-8-12-16-20(22)23/h2,5,7,18-19H,1,3-4,6,8-17H2,(H,22,23).
What are the key properties of 12-ethenyl-17-formyloxyheptadec-8-enoic acid?
12-ethenyl-17-formyloxyheptadec-8-enoic acid has a molecular weight of 338.49 g/mol, XLogP of 5.28, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethenyl-17-formyloxyheptadec-8-enoic acid is sourced from PubChem (CID 76749919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).