tert-butyl 3-oxonona-6,8-dienoate

C13H20O3 — CID 150415503

IUPACtert-butyl 3-oxonona-6,8-dienoate
SMILESC=CC=CCCC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C13H20O3/c1-5-6-7-8-9-11(14)10-12(15)16-13(2,3)4/h5-7H,1,8-10H2,2-4H3
InChIKeyHGRSAEWJPPJMIA-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.81
Rot. Bonds6

About tert-butyl 3-oxonona-6,8-dienoate

tert-butyl 3-oxonona-6,8-dienoate (PubChem CID 150415503) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is tert-butyl 3-oxonona-6,8-dienoate.

Molecular Properties

Compound Nametert-butyl 3-oxonona-6,8-dienoate
PubChem CID150415503
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nametert-butyl 3-oxonona-6,8-dienoate
SMILESC=CC=CCCC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C13H20O3/c1-5-6-7-8-9-11(14)10-12(15)16-13(2,3)4/h5-7H,1,8-10H2,2-4H3
InChIKeyHGRSAEWJPPJMIA-UHFFFAOYSA-N
XLogP2.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Octenoic acid, 7-methyl-3-oxo-, ethyl ester
CID 10512165
6-Octenoic acid, 7-methyl-3-oxo-, methyl ester
CID 10910216
Methyl 3-oxodeca-6,8-dienoate
CID 53968723
6-Heptenoic acid, 3-oxo-, 1,1-dimethylethyl ester
CID 10774338
methyl (E)-3-oxonon-6-enoate
CID 11458093
ethyl (E)-3-oxooct-6-enoate
CID 12737991
(Z)-3-oxo-6-octenoic acid methyl ester
CID 13350949
Methyl 3-oxo-6-octenoate
CID 6278738
Tert-butyl 3-oxooct-7-enoate
CID 10656175
Tert-butyl 8-methyl-3-oxonon-7-enoate
CID 11957917
ethyl (7Z)-3-oxodeca-7,9-dienoate
CID 134879458
tert-butyl (6E,8Z)-3-oxopentadeca-6,8-dienoate
CID 134983134

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxonona-6,8-dienoate?
The IUPAC name of tert-butyl 3-oxonona-6,8-dienoate (CID 150415503) is tert-butyl 3-oxonona-6,8-dienoate.
What is the SMILES notation for tert-butyl 3-oxonona-6,8-dienoate?
The canonical SMILES for tert-butyl 3-oxonona-6,8-dienoate is C=CC=CCCC(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-oxonona-6,8-dienoate?
The InChIKey is HGRSAEWJPPJMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-5-6-7-8-9-11(14)10-12(15)16-13(2,3)4/h5-7H,1,8-10H2,2-4H3.
What are the key properties of tert-butyl 3-oxonona-6,8-dienoate?
tert-butyl 3-oxonona-6,8-dienoate has a molecular weight of 224.30 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxonona-6,8-dienoate is sourced from PubChem (CID 150415503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).