tert-butyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C22H38O2 — CID 87554374

IUPACtert-butyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C22H38O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)24-22(2,3)4/h6-7,9-10,12-13H,5,8,11,14-20H2,1-4H3/b7-6-,10-9-,13-12-
InChIKeyWZNIZZMIEJBPOI-QNEBEIHSSA-N
MW334.54 g/mol
LogP6.92
Rot. Bonds13

About tert-butyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

tert-butyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 87554374) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is tert-butyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

Compound Nametert-butyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
PubChem CID87554374
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Nametert-butyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C22H38O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)24-22(2,3)4/h6-7,9-10,12-13H,5,8,11,14-20H2,1-4H3/b7-6-,10-9-,13-12-
InChIKeyWZNIZZMIEJBPOI-QNEBEIHSSA-N
XLogP6.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 56.92
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 tert-butyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The IUPAC name of tert-butyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 87554374) is tert-butyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.
What is the SMILES notation for tert-butyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The canonical SMILES for tert-butyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The InChIKey is WZNIZZMIEJBPOI-QNEBEIHSSA-N. The full InChI is InChI=1S/C22H38O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)24-22(2,3)4/h6-7,9-10,12-13H,5,8,11,14-20H2,1-4H3/b7-6-,10-9-,13-12-.
What are the key properties of tert-butyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
tert-butyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 334.54 g/mol, XLogP of 6.92, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 87554374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).