2-octadeca-2,6,9,12,15-pentaenoxyacetic acid

C20H30O3 — CID 75051955

IUPAC2-octadeca-2,6,9,12,15-pentaenoxyacetic acid
SMILESCCC=CCC=CCC=CCC=CCCC=CCOCC(=O)O
InChIInChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-20(21)22/h3-4,6-7,9-10,12-13,16-17H,2,5,8,11,14-15,18-19H2,1H3,(H,21,22)
InChIKeyHYRVVXJWCJCBMU-UHFFFAOYSA-N
MW318.46 g/mol
LogP5.23
Rot. Bonds14

About 2-octadeca-2,6,9,12,15-pentaenoxyacetic acid

2-octadeca-2,6,9,12,15-pentaenoxyacetic acid (PubChem CID 75051955) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 2-octadeca-2,6,9,12,15-pentaenoxyacetic acid.

Molecular Properties

Compound Name2-octadeca-2,6,9,12,15-pentaenoxyacetic acid
PubChem CID75051955
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name2-octadeca-2,6,9,12,15-pentaenoxyacetic acid
SMILESCCC=CCC=CCC=CCC=CCCC=CCOCC(=O)O
InChIInChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-20(21)22/h3-4,6-7,9-10,12-13,16-17H,2,5,8,11,14-15,18-19H2,1H3,(H,21,22)
InChIKeyHYRVVXJWCJCBMU-UHFFFAOYSA-N
XLogP5.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-octadeca-2,6,9,12,15-pentaenoxyacetic acid?
The IUPAC name of 2-octadeca-2,6,9,12,15-pentaenoxyacetic acid (CID 75051955) is 2-octadeca-2,6,9,12,15-pentaenoxyacetic acid.
What is the SMILES notation for 2-octadeca-2,6,9,12,15-pentaenoxyacetic acid?
The canonical SMILES for 2-octadeca-2,6,9,12,15-pentaenoxyacetic acid is CCC=CCC=CCC=CCC=CCCC=CCOCC(=O)O.
What is the InChIKey of 2-octadeca-2,6,9,12,15-pentaenoxyacetic acid?
The InChIKey is HYRVVXJWCJCBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-20(21)22/h3-4,6-7,9-10,12-13,16-17H,2,5,8,11,14-15,18-19H2,1H3,(H,21,22).
What are the key properties of 2-octadeca-2,6,9,12,15-pentaenoxyacetic acid?
2-octadeca-2,6,9,12,15-pentaenoxyacetic acid has a molecular weight of 318.46 g/mol, XLogP of 5.23, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadeca-2,6,9,12,15-pentaenoxyacetic acid is sourced from PubChem (CID 75051955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).