tert-butyl (6E)-nona-6,8-dienoate

C13H22O2 — CID 10081858

IUPACtert-butyl (6E)-nona-6,8-dienoate
SMILESC=C/C=C/CCCCC(=O)OC(C)(C)C
InChIInChI=1S/C13H22O2/c1-5-6-7-8-9-10-11-12(14)15-13(2,3)4/h5-7H,1,8-11H2,2-4H3/b7-6+
InChIKeyBOFQFIMIFDGTIZ-VOTSOKGWSA-N
MW210.32 g/mol
LogP3.63
Rot. Bonds6

About tert-butyl (6E)-nona-6,8-dienoate

tert-butyl (6E)-nona-6,8-dienoate (PubChem CID 10081858) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is tert-butyl (6E)-nona-6,8-dienoate.

Molecular Properties

Compound Nametert-butyl (6E)-nona-6,8-dienoate
PubChem CID10081858
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Nametert-butyl (6E)-nona-6,8-dienoate
SMILESC=C/C=C/CCCCC(=O)OC(C)(C)C
InChIInChI=1S/C13H22O2/c1-5-6-7-8-9-10-11-12(14)15-13(2,3)4/h5-7H,1,8-11H2,2-4H3/b7-6+
InChIKeyBOFQFIMIFDGTIZ-VOTSOKGWSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (Z)-triacont-21-enoate
CID 132563275
ethyl (6Z)-nona-6,8-dienoate
CID 11001790
tert-butyl (5Z)-nona-5,8-dienoate
CID 130346489
tert-butyl (Z)-8-methylnon-6-enoate
CID 133055756
tert-butyl (E)-9-methyl-8-oxodec-6-enoate
CID 157137993
tert-butyl dodeca-7,10,11-trienoate
CID 175392828
ditert-butyl pentanedioate
CID 3016405
carbon monoxide;ethyl (6Z)-nona-6,8-dienoate;iron
CID 11001789
1-O-tert-butyl 10-O-methyl (E)-dec-3-enedioate
CID 134993700
tert-butyl 12-chlorododecanoate
CID 155893322
tert-butyl 18-chlorooctadecanoate
CID 155896070
sodium nona-6,8-dienoate
CID 161139818

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6E)-nona-6,8-dienoate?
The IUPAC name of tert-butyl (6E)-nona-6,8-dienoate (CID 10081858) is tert-butyl (6E)-nona-6,8-dienoate.
What is the SMILES notation for tert-butyl (6E)-nona-6,8-dienoate?
The canonical SMILES for tert-butyl (6E)-nona-6,8-dienoate is C=C/C=C/CCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6E)-nona-6,8-dienoate?
The InChIKey is BOFQFIMIFDGTIZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-6-7-8-9-10-11-12(14)15-13(2,3)4/h5-7H,1,8-11H2,2-4H3/b7-6+.
What are the key properties of tert-butyl (6E)-nona-6,8-dienoate?
tert-butyl (6E)-nona-6,8-dienoate has a molecular weight of 210.32 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6E)-nona-6,8-dienoate is sourced from PubChem (CID 10081858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).