tert-butyl (E)-2-methylnon-6-enoate

C14H26O2 — CID 163879727

IUPACtert-butyl (E)-2-methylnon-6-enoate
SMILESCC/C=C/CCCC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H26O2/c1-6-7-8-9-10-11-12(2)13(15)16-14(3,4)5/h7-8,12H,6,9-11H2,1-5H3/b8-7+
InChIKeyPSCBKVWPSWLMNE-BQYQJAHWSA-N
MW226.36 g/mol
LogP4.10
Rot. Bonds6

About tert-butyl (E)-2-methylnon-6-enoate

tert-butyl (E)-2-methylnon-6-enoate (PubChem CID 163879727) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is tert-butyl (E)-2-methylnon-6-enoate.

Molecular Properties

Compound Nametert-butyl (E)-2-methylnon-6-enoate
PubChem CID163879727
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Nametert-butyl (E)-2-methylnon-6-enoate
SMILESCC/C=C/CCCC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H26O2/c1-6-7-8-9-10-11-12(2)13(15)16-14(3,4)5/h7-8,12H,6,9-11H2,1-5H3/b8-7+
InChIKeyPSCBKVWPSWLMNE-BQYQJAHWSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.10
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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Related Compounds

ethyl 2-methylicosa-11,14,17-trienoate
CID 72538095
ethyl 2-methyloctadeca-9,12,15-trienoate
CID 72538146
tert-butyl (2E,8E)-undeca-2,8-dienoate
CID 173151542
tert-butyl 2-methyl-5-(methylamino)pentanoate
CID 174255913
[2-methyl-2,3-bis[[(E)-2-methyloctadec-9-enoyl]oxy]propyl] (Z)-2-methyloctadec-9-enoate
CID 11388980
tert-butyl (2S)-4-hydrazinyl-2-methylbutanoate
CID 118703214
ditert-butyl 2-methyl-5-propylhexanedioate
CID 175603524
2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oct-6-enoic acid
CID 175259858
tert-butyl 4-hydrazinyl-2-methylbutanoate;hydrochloride
CID 118703211
tert-butyl 4-azido-2-methylbutanoate
CID 150269304
tert-butyl 2-ethylnon-7-enoate
CID 141062972
(Z)-non-6-en-2-ol
CID 12835464

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-2-methylnon-6-enoate?
The IUPAC name of tert-butyl (E)-2-methylnon-6-enoate (CID 163879727) is tert-butyl (E)-2-methylnon-6-enoate.
What is the SMILES notation for tert-butyl (E)-2-methylnon-6-enoate?
The canonical SMILES for tert-butyl (E)-2-methylnon-6-enoate is CC/C=C/CCCC(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-2-methylnon-6-enoate?
The InChIKey is PSCBKVWPSWLMNE-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H26O2/c1-6-7-8-9-10-11-12(2)13(15)16-14(3,4)5/h7-8,12H,6,9-11H2,1-5H3/b8-7+.
What are the key properties of tert-butyl (E)-2-methylnon-6-enoate?
tert-butyl (E)-2-methylnon-6-enoate has a molecular weight of 226.36 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-2-methylnon-6-enoate is sourced from PubChem (CID 163879727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).