phenoxycarbonyl (9Z,12Z)-octadeca-9,12-dienoate

C25H36O4 — CID 174880378

IUPACphenoxycarbonyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(=O)Oc1ccccc1
InChIInChI=1S/C25H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)29-25(27)28-23-20-17-16-18-21-23/h6-7,9-10,16-18,20-21H,2-5,8,11-15,19,22H2,1H3/b7-6-,10-9-
InChIKeyLEJXZKJSYBIJQC-HZJYTTRNSA-N
MW400.56 g/mol
LogP7.54
Rot. Bonds15

About phenoxycarbonyl (9Z,12Z)-octadeca-9,12-dienoate

phenoxycarbonyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 174880378) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is phenoxycarbonyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Namephenoxycarbonyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID174880378
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Namephenoxycarbonyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(=O)Oc1ccccc1
InChIInChI=1S/C25H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)29-25(27)28-23-20-17-16-18-21-23/h6-7,9-10,16-18,20-21H,2-5,8,11-15,19,22H2,1H3/b7-6-,10-9-
InChIKeyLEJXZKJSYBIJQC-HZJYTTRNSA-N
XLogP7.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

phenyl heptadec-3-enoate
CID 54292851
[(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate
CID 87579236
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
disodium;hydride;[(Z)-octadec-9-enoyl] benzoate
CID 173427175
alumane;phenyl octadecanoate
CID 173442753
mercury;phenyl octadecanoate
CID 158061503
[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
CID 14636330
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004

Frequently Asked Questions

What is the IUPAC name of phenoxycarbonyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of phenoxycarbonyl (9Z,12Z)-octadeca-9,12-dienoate (CID 174880378) is phenoxycarbonyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for phenoxycarbonyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for phenoxycarbonyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(=O)Oc1ccccc1.
What is the InChIKey of phenoxycarbonyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is LEJXZKJSYBIJQC-HZJYTTRNSA-N. The full InChI is InChI=1S/C25H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)29-25(27)28-23-20-17-16-18-21-23/h6-7,9-10,16-18,20-21H,2-5,8,11-15,19,22H2,1H3/b7-6-,10-9-.
What are the key properties of phenoxycarbonyl (9Z,12Z)-octadeca-9,12-dienoate?
phenoxycarbonyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 400.56 g/mol, XLogP of 7.54, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenoxycarbonyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 174880378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).