6-oxohexadeca-7,9,12,15-tetraenoic acid

C16H22O3 — CID 162951018

IUPAC6-oxohexadeca-7,9,12,15-tetraenoic acid
SMILESC=CCC=CCC=CC=CC(=O)CCCCC(=O)O
InChIInChI=1S/C16H22O3/c1-2-3-4-5-6-7-8-9-12-15(17)13-10-11-14-16(18)19/h2,4-5,7-9,12H,1,3,6,10-11,13-14H2,(H,18,19)
InChIKeyDIIBNWCJZOLAKP-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.84
Rot. Bonds11

About 6-oxohexadeca-7,9,12,15-tetraenoic acid

6-oxohexadeca-7,9,12,15-tetraenoic acid (PubChem CID 162951018) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 6-oxohexadeca-7,9,12,15-tetraenoic acid.

Molecular Properties

Compound Name6-oxohexadeca-7,9,12,15-tetraenoic acid
PubChem CID162951018
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name6-oxohexadeca-7,9,12,15-tetraenoic acid
SMILESC=CCC=CCC=CC=CC(=O)CCCCC(=O)O
InChIInChI=1S/C16H22O3/c1-2-3-4-5-6-7-8-9-12-15(17)13-10-11-14-16(18)19/h2,4-5,7-9,12H,1,3,6,10-11,13-14H2,(H,18,19)
InChIKeyDIIBNWCJZOLAKP-UHFFFAOYSA-N
XLogP3.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.84
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

9-oxooctadeca-10,12,15-trienoic acid
CID 3017510
(10E,12Z,15Z)-9-oxooctadeca-10,12,15-trienoic acid
CID 11380794
(5E,8Z,11Z,13Z)-15-oxoicosa-5,8,11,13-tetraenoic acid
CID 6439587
(6E,8E,11Z,14E)-5-oxoicosa-6,8,11,14-tetraenoic acid
CID 124586147
trideca-9,12-dienoic acid
CID 140680246
octa-2,4,7-trienoic acid
CID 173345547
(7Z,10Z,16Z,19Z)-13-oxodocosa-7,10,14,16,19-pentaenoic acid
CID 130378486
17-oxodocosa-7,10,13,15,19-pentaenoic acid
CID 53394416
(5E,9Z,11Z,14Z)-8-oxoicosa-5,9,11,14-tetraenoic acid
CID 5312977
(5E,9E,11E,14E)-8-oxoicosa-5,9,11,14-tetraenoic acid
CID 21159013
(6E,9E,11E,14E)-icosa-6,9,11,14-tetraenoic acid
CID 100915198
nonadec-18-enoic acid
CID 543857

Frequently Asked Questions

What is the IUPAC name of 6-oxohexadeca-7,9,12,15-tetraenoic acid?
The IUPAC name of 6-oxohexadeca-7,9,12,15-tetraenoic acid (CID 162951018) is 6-oxohexadeca-7,9,12,15-tetraenoic acid.
What is the SMILES notation for 6-oxohexadeca-7,9,12,15-tetraenoic acid?
The canonical SMILES for 6-oxohexadeca-7,9,12,15-tetraenoic acid is C=CCC=CCC=CC=CC(=O)CCCCC(=O)O.
What is the InChIKey of 6-oxohexadeca-7,9,12,15-tetraenoic acid?
The InChIKey is DIIBNWCJZOLAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-2-3-4-5-6-7-8-9-12-15(17)13-10-11-14-16(18)19/h2,4-5,7-9,12H,1,3,6,10-11,13-14H2,(H,18,19).
What are the key properties of 6-oxohexadeca-7,9,12,15-tetraenoic acid?
6-oxohexadeca-7,9,12,15-tetraenoic acid has a molecular weight of 262.35 g/mol, XLogP of 3.84, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxohexadeca-7,9,12,15-tetraenoic acid is sourced from PubChem (CID 162951018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).