(2,4,6-trichlorophenyl) (9Z,12Z)-octadeca-9,12-dienoate

C24H33Cl3O2 — CID 14747462

IUPAC(2,4,6-trichlorophenyl) (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C24H33Cl3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)29-24-21(26)18-20(25)19-22(24)27/h6-7,9-10,18-19H,2-5,8,11-17H2,1H3/b7-6-,10-9-
InChIKeyGAUKGRVSMVSFFH-HZJYTTRNSA-N
MW459.89 g/mol
LogP9.37
Rot. Bonds15

About (2,4,6-trichlorophenyl) (9Z,12Z)-octadeca-9,12-dienoate

(2,4,6-trichlorophenyl) (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 14747462) has the molecular formula C24H33Cl3O2 and a molecular weight of 459.89 g/mol. Its IUPAC name is (2,4,6-trichlorophenyl) (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name(2,4,6-trichlorophenyl) (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID14747462
Molecular FormulaC24H33Cl3O2
Molecular Weight459.89 g/mol
Exact Mass458.15
IUPAC Name(2,4,6-trichlorophenyl) (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C24H33Cl3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)29-24-21(26)18-20(25)19-22(24)27/h6-7,9-10,18-19H,2-5,8,11-17H2,1H3/b7-6-,10-9-
InChIKeyGAUKGRVSMVSFFH-HZJYTTRNSA-N
XLogP9.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.89
LogP ≤ 59.37
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,4,6-trichlorophenyl) (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Related Compounds

methyl octadeca-6,9-dienoate
CID 549027
methyl icosa-8,11,14-trienoate
CID 519411
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673
methyl (13Z,16E)-docosa-13,16-dienoate
CID 53249651
methyl (7Z,11Z,14Z)-icosa-7,11,14-trienoate
CID 91694374
(2,6-dihydroxyphenyl) (Z)-octadec-9-enoate
CID 70294873
octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate
CID 141106196
(2-chlorophenyl) (Z)-octadec-9-enoate
CID 70379833
(3-formyl-5-octadeca-9,12-dienoyloxyphenyl) octadeca-9,12-dienoate
CID 123217724
methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate;hydrochloride
CID 162316575
[(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate
CID 87579236
methyl (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate
CID 159619579

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trichlorophenyl) (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of (2,4,6-trichlorophenyl) (9Z,12Z)-octadeca-9,12-dienoate (CID 14747462) is (2,4,6-trichlorophenyl) (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for (2,4,6-trichlorophenyl) (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for (2,4,6-trichlorophenyl) (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)Oc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of (2,4,6-trichlorophenyl) (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is GAUKGRVSMVSFFH-HZJYTTRNSA-N. The full InChI is InChI=1S/C24H33Cl3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)29-24-21(26)18-20(25)19-22(24)27/h6-7,9-10,18-19H,2-5,8,11-17H2,1H3/b7-6-,10-9-.
What are the key properties of (2,4,6-trichlorophenyl) (9Z,12Z)-octadeca-9,12-dienoate?
(2,4,6-trichlorophenyl) (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 459.89 g/mol, XLogP of 9.37, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trichlorophenyl) (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 14747462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).