tert-butyl (9Z,12Z)-octadeca-9,12-dienoate

C22H40O2 — CID 87553938

IUPACtert-butyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C22H40O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)24-22(2,3)4/h9-10,12-13H,5-8,11,14-20H2,1-4H3/b10-9-,13-12-
InChIKeyDQGISVDINIGCQS-UTJQPWESSA-N
MW336.56 g/mol
LogP7.14
Rot. Bonds14

About tert-butyl (9Z,12Z)-octadeca-9,12-dienoate

tert-butyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 87553938) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is tert-butyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Nametert-butyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID87553938
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Nametert-butyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C22H40O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)24-22(2,3)4/h9-10,12-13H,5-8,11,14-20H2,1-4H3/b10-9-,13-12-
InChIKeyDQGISVDINIGCQS-UTJQPWESSA-N
XLogP7.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 57.14
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)-octadeca-9,12-dienoate?
The IUPAC name of tert-butyl (9Z,12Z)-octadeca-9,12-dienoate (CID 87553938) is tert-butyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for tert-butyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for tert-butyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is DQGISVDINIGCQS-UTJQPWESSA-N. The full InChI is InChI=1S/C22H40O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)24-22(2,3)4/h9-10,12-13H,5-8,11,14-20H2,1-4H3/b10-9-,13-12-.
What are the key properties of tert-butyl (9Z,12Z)-octadeca-9,12-dienoate?
tert-butyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 336.56 g/mol, XLogP of 7.14, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 87553938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).