3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]pentan-2-one

C27H42O2 — CID 87765280

IUPAC3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]pentan-2-one
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCOC(CC)C(C)=O
InChIInChI=1S/C27H42O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-27(5-2)26(3)28/h6-7,9-10,12-13,15-16,18-19,21-22,27H,4-5,8,11,14,17,20,23-25H2,1-3H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-
InChIKeyURNOYYZOOQWHIZ-WSDBEMKQSA-N
MW398.63 g/mol
LogP7.85
Rot. Bonds18

About 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]pentan-2-one

3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]pentan-2-one (PubChem CID 87765280) has the molecular formula C27H42O2 and a molecular weight of 398.63 g/mol. Its IUPAC name is 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]pentan-2-one.

Molecular Properties

Compound Name3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]pentan-2-one
PubChem CID87765280
Molecular FormulaC27H42O2
Molecular Weight398.63 g/mol
Exact Mass398.32
IUPAC Name3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]pentan-2-one
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCOC(CC)C(C)=O
InChIInChI=1S/C27H42O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-27(5-2)26(3)28/h6-7,9-10,12-13,15-16,18-19,21-22,27H,4-5,8,11,14,17,20,23-25H2,1-3H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-
InChIKeyURNOYYZOOQWHIZ-WSDBEMKQSA-N
XLogP7.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 57.85
H-Bond Donors ≤ 50
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 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]pentan-2-one?
The IUPAC name of 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]pentan-2-one (CID 87765280) is 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]pentan-2-one.
What is the SMILES notation for 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]pentan-2-one?
The canonical SMILES for 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]pentan-2-one is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCOC(CC)C(C)=O.
What is the InChIKey of 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]pentan-2-one?
The InChIKey is URNOYYZOOQWHIZ-WSDBEMKQSA-N. The full InChI is InChI=1S/C27H42O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-27(5-2)26(3)28/h6-7,9-10,12-13,15-16,18-19,21-22,27H,4-5,8,11,14,17,20,23-25H2,1-3H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-.
What are the key properties of 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]pentan-2-one?
3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]pentan-2-one has a molecular weight of 398.63 g/mol, XLogP of 7.85, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]pentan-2-one is sourced from PubChem (CID 87765280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).