tert-butyl (6E,8E)-3,5-dioxodeca-6,8-dienoate

C14H20O4 — CID 14222373

IUPACtert-butyl (6E,8E)-3,5-dioxodeca-6,8-dienoate
SMILESC/C=C/C=C/C(=O)CC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C14H20O4/c1-5-6-7-8-11(15)9-12(16)10-13(17)18-14(2,3)4/h5-8H,9-10H2,1-4H3/b6-5+,8-7+
InChIKeyLOTXJBQUJWTAHW-BSWSSELBSA-N
MW252.31 g/mol
LogP2.38
Rot. Bonds6

About tert-butyl (6E,8E)-3,5-dioxodeca-6,8-dienoate

tert-butyl (6E,8E)-3,5-dioxodeca-6,8-dienoate (PubChem CID 14222373) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is tert-butyl (6E,8E)-3,5-dioxodeca-6,8-dienoate.

Molecular Properties

Compound Nametert-butyl (6E,8E)-3,5-dioxodeca-6,8-dienoate
PubChem CID14222373
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nametert-butyl (6E,8E)-3,5-dioxodeca-6,8-dienoate
SMILESC/C=C/C=C/C(=O)CC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C14H20O4/c1-5-6-7-8-11(15)9-12(16)10-13(17)18-14(2,3)4/h5-8H,9-10H2,1-4H3/b6-5+,8-7+
InChIKeyLOTXJBQUJWTAHW-BSWSSELBSA-N
XLogP2.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-oxo-ETE(1-)
CID 51405079
methyl (6E,8Z,11Z,14Z,17Z)-5-oxoicosa-6,8,11,14,17-pentaenoate
CID 145962053
5-Oxoeicosapentaenoate
CID 132472331
tert-butyl (6E)-3,5-dioxo-6-octenoate
CID 11770155
tert-butyl (6E,8Z)-10-methyl-3-oxoundeca-6,8-dienoate
CID 134993614
Tert-butyl 7-methyl-3,5-dioxooct-6-enoate
CID 14222372
(E)-3,5-dioxoundec-6-enoic acid
CID 88837244
Tert-butyl 3,5-dioxohept-6-enoate
CID 134584884
Tert-butyl 3-oxonona-6,8-dienoate
CID 150415503
3,5-Dioxoundec-6-enoic acid
CID 152779463
Dimethyl 2-(3,8-dioxoundeca-4,6-dienyl)propanedioate
CID 176181940
Diethyl 2-(6-oxo-2,4-cycloheptadien-1-yl)malonate
CID 14617508

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6E,8E)-3,5-dioxodeca-6,8-dienoate?
The IUPAC name of tert-butyl (6E,8E)-3,5-dioxodeca-6,8-dienoate (CID 14222373) is tert-butyl (6E,8E)-3,5-dioxodeca-6,8-dienoate.
What is the SMILES notation for tert-butyl (6E,8E)-3,5-dioxodeca-6,8-dienoate?
The canonical SMILES for tert-butyl (6E,8E)-3,5-dioxodeca-6,8-dienoate is C/C=C/C=C/C(=O)CC(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6E,8E)-3,5-dioxodeca-6,8-dienoate?
The InChIKey is LOTXJBQUJWTAHW-BSWSSELBSA-N. The full InChI is InChI=1S/C14H20O4/c1-5-6-7-8-11(15)9-12(16)10-13(17)18-14(2,3)4/h5-8H,9-10H2,1-4H3/b6-5+,8-7+.
What are the key properties of tert-butyl (6E,8E)-3,5-dioxodeca-6,8-dienoate?
tert-butyl (6E,8E)-3,5-dioxodeca-6,8-dienoate has a molecular weight of 252.31 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6E,8E)-3,5-dioxodeca-6,8-dienoate is sourced from PubChem (CID 14222373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).