tert-butyl (6E,8Z)-3-oxopentadeca-6,8-dienoate

C19H32O3 — CID 134983134

IUPACtert-butyl (6E,8Z)-3-oxopentadeca-6,8-dienoate
SMILESCCCCCC/C=C\C=C\CCC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C19H32O3/c1-5-6-7-8-9-10-11-12-13-14-15-17(20)16-18(21)22-19(2,3)4/h10-13H,5-9,14-16H2,1-4H3/b11-10-,13-12+
InChIKeyNYCNGLXZPORPCQ-JPYSRSMKSA-N
MW308.46 g/mol
LogP5.15
Rot. Bonds11

About tert-butyl (6E,8Z)-3-oxopentadeca-6,8-dienoate

tert-butyl (6E,8Z)-3-oxopentadeca-6,8-dienoate (PubChem CID 134983134) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is tert-butyl (6E,8Z)-3-oxopentadeca-6,8-dienoate.

Molecular Properties

Compound Nametert-butyl (6E,8Z)-3-oxopentadeca-6,8-dienoate
PubChem CID134983134
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Nametert-butyl (6E,8Z)-3-oxopentadeca-6,8-dienoate
SMILESCCCCCC/C=C\C=C\CCC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C19H32O3/c1-5-6-7-8-9-10-11-12-13-14-15-17(20)16-18(21)22-19(2,3)4/h10-13H,5-9,14-16H2,1-4H3/b11-10-,13-12+
InChIKeyNYCNGLXZPORPCQ-JPYSRSMKSA-N
XLogP5.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.46
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6E,8Z)-3-oxopentadeca-6,8-dienoate?
The IUPAC name of tert-butyl (6E,8Z)-3-oxopentadeca-6,8-dienoate (CID 134983134) is tert-butyl (6E,8Z)-3-oxopentadeca-6,8-dienoate.
What is the SMILES notation for tert-butyl (6E,8Z)-3-oxopentadeca-6,8-dienoate?
The canonical SMILES for tert-butyl (6E,8Z)-3-oxopentadeca-6,8-dienoate is CCCCCC/C=C\C=C\CCC(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6E,8Z)-3-oxopentadeca-6,8-dienoate?
The InChIKey is NYCNGLXZPORPCQ-JPYSRSMKSA-N. The full InChI is InChI=1S/C19H32O3/c1-5-6-7-8-9-10-11-12-13-14-15-17(20)16-18(21)22-19(2,3)4/h10-13H,5-9,14-16H2,1-4H3/b11-10-,13-12+.
What are the key properties of tert-butyl (6E,8Z)-3-oxopentadeca-6,8-dienoate?
tert-butyl (6E,8Z)-3-oxopentadeca-6,8-dienoate has a molecular weight of 308.46 g/mol, XLogP of 5.15, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6E,8Z)-3-oxopentadeca-6,8-dienoate is sourced from PubChem (CID 134983134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).