3-ethyl-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]pentan-2-one

C27H44O2 — CID 90324885

IUPAC3-ethyl-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]pentan-2-one
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)(CC)C(C)=O
InChIInChI=1S/C27H44O2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-27(6-2,7-3)26(4)28/h8-9,11-12,14-15,17-18,20-21H,5-7,10,13,16,19,22-25H2,1-4H3/b9-8-,12-11-,15-14-,18-17-,21-20-
InChIKeyJYUXMHOEPWOCLZ-QXPWYRSVSA-N
MW400.65 g/mol
LogP8.07
Rot. Bonds18

About 3-ethyl-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]pentan-2-one

3-ethyl-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]pentan-2-one (PubChem CID 90324885) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is 3-ethyl-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]pentan-2-one.

Molecular Properties

Compound Name3-ethyl-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]pentan-2-one
PubChem CID90324885
Molecular FormulaC27H44O2
Molecular Weight400.65 g/mol
Exact Mass400.33
IUPAC Name3-ethyl-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]pentan-2-one
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)(CC)C(C)=O
InChIInChI=1S/C27H44O2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-27(6-2,7-3)26(4)28/h8-9,11-12,14-15,17-18,20-21H,5-7,10,13,16,19,22-25H2,1-4H3/b9-8-,12-11-,15-14-,18-17-,21-20-
InChIKeyJYUXMHOEPWOCLZ-QXPWYRSVSA-N
XLogP8.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 58.07
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-ethyl-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]pentan-2-one?
The IUPAC name of 3-ethyl-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]pentan-2-one (CID 90324885) is 3-ethyl-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]pentan-2-one.
What is the SMILES notation for 3-ethyl-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]pentan-2-one?
The canonical SMILES for 3-ethyl-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]pentan-2-one is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)(CC)C(C)=O.
What is the InChIKey of 3-ethyl-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]pentan-2-one?
The InChIKey is JYUXMHOEPWOCLZ-QXPWYRSVSA-N. The full InChI is InChI=1S/C27H44O2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-27(6-2,7-3)26(4)28/h8-9,11-12,14-15,17-18,20-21H,5-7,10,13,16,19,22-25H2,1-4H3/b9-8-,12-11-,15-14-,18-17-,21-20-.
What are the key properties of 3-ethyl-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]pentan-2-one?
3-ethyl-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]pentan-2-one has a molecular weight of 400.65 g/mol, XLogP of 8.07, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]pentan-2-one is sourced from PubChem (CID 90324885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).