tert-butyl (E)-3-methylnon-2-enoate

C14H26O2 — CID 14901967

IUPACtert-butyl (E)-3-methylnon-2-enoate
SMILESCCCCCC/C(C)=C/C(=O)OC(C)(C)C
InChIInChI=1S/C14H26O2/c1-6-7-8-9-10-12(2)11-13(15)16-14(3,4)5/h11H,6-10H2,1-5H3/b12-11+
InChIKeyWWQPPNQKORHDCW-VAWYXSNFSA-N
MW226.36 g/mol
LogP4.24
Rot. Bonds6

About tert-butyl (E)-3-methylnon-2-enoate

tert-butyl (E)-3-methylnon-2-enoate (PubChem CID 14901967) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is tert-butyl (E)-3-methylnon-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-methylnon-2-enoate
PubChem CID14901967
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Nametert-butyl (E)-3-methylnon-2-enoate
SMILESCCCCCC/C(C)=C/C(=O)OC(C)(C)C
InChIInChI=1S/C14H26O2/c1-6-7-8-9-10-12(2)11-13(15)16-14(3,4)5/h11H,6-10H2,1-5H3/b12-11+
InChIKeyWWQPPNQKORHDCW-VAWYXSNFSA-N
XLogP4.24
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 ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-methylnon-2-enoate?
The IUPAC name of tert-butyl (E)-3-methylnon-2-enoate (CID 14901967) is tert-butyl (E)-3-methylnon-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-methylnon-2-enoate?
The canonical SMILES for tert-butyl (E)-3-methylnon-2-enoate is CCCCCC/C(C)=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-3-methylnon-2-enoate?
The InChIKey is WWQPPNQKORHDCW-VAWYXSNFSA-N. The full InChI is InChI=1S/C14H26O2/c1-6-7-8-9-10-12(2)11-13(15)16-14(3,4)5/h11H,6-10H2,1-5H3/b12-11+.
What are the key properties of tert-butyl (E)-3-methylnon-2-enoate?
tert-butyl (E)-3-methylnon-2-enoate has a molecular weight of 226.36 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-methylnon-2-enoate is sourced from PubChem (CID 14901967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).