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

C25H40O2 — CID 87765279

IUPAC3-[(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)C(C)=O
InChIInChI=1S/C25H40O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-25(5-2)24(3)26/h6-7,9-10,12-13,15-16,18-19,25H,4-5,8,11,14,17,20-23H2,1-3H3/b7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyMZMDALKKMSPCQM-WMPRHZDHSA-N
MW372.59 g/mol
LogP7.29
Rot. Bonds17

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

3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]pentan-2-one (PubChem CID 87765279) has the molecular formula C25H40O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is 3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]pentan-2-one.

Molecular Properties

Compound Name3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]pentan-2-one
PubChem CID87765279
Molecular FormulaC25H40O2
Molecular Weight372.59 g/mol
Exact Mass372.30
IUPAC Name3-[(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)C(C)=O
InChIInChI=1S/C25H40O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-25(5-2)24(3)26/h6-7,9-10,12-13,15-16,18-19,25H,4-5,8,11,14,17,20-23H2,1-3H3/b7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyMZMDALKKMSPCQM-WMPRHZDHSA-N
XLogP7.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 57.29
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-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]pentan-2-one?
The IUPAC name of 3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]pentan-2-one (CID 87765279) is 3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]pentan-2-one.
What is the SMILES notation for 3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]pentan-2-one?
The canonical SMILES for 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)C(C)=O.
What is the InChIKey of 3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]pentan-2-one?
The InChIKey is MZMDALKKMSPCQM-WMPRHZDHSA-N. The full InChI is InChI=1S/C25H40O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-25(5-2)24(3)26/h6-7,9-10,12-13,15-16,18-19,25H,4-5,8,11,14,17,20-23H2,1-3H3/b7-6-,10-9-,13-12-,16-15-,19-18-.
What are the key properties of 3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]pentan-2-one?
3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]pentan-2-one has a molecular weight of 372.59 g/mol, XLogP of 7.29, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]pentan-2-one is sourced from PubChem (CID 87765279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).