tert-butyl 5-ethyl-2-methylnon-2-enoate

C16H30O2 — CID 57281876

IUPACtert-butyl 5-ethyl-2-methylnon-2-enoate
SMILESCCCCC(CC)CC=C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30O2/c1-7-9-10-14(8-2)12-11-13(3)15(17)18-16(4,5)6/h11,14H,7-10,12H2,1-6H3
InChIKeyXIGLTAJCLQJIMG-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.88
Rot. Bonds7

About tert-butyl 5-ethyl-2-methylnon-2-enoate

tert-butyl 5-ethyl-2-methylnon-2-enoate (PubChem CID 57281876) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is tert-butyl 5-ethyl-2-methylnon-2-enoate.

Molecular Properties

Compound Nametert-butyl 5-ethyl-2-methylnon-2-enoate
PubChem CID57281876
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Nametert-butyl 5-ethyl-2-methylnon-2-enoate
SMILESCCCCC(CC)CC=C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30O2/c1-7-9-10-14(8-2)12-11-13(3)15(17)18-16(4,5)6/h11,14H,7-10,12H2,1-6H3
InChIKeyXIGLTAJCLQJIMG-UHFFFAOYSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-O-tert-butyl 1-O-(2-ethylhexyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
CID 139812340
2-methylpropyl 5-ethyl-2-methylnon-2-enoate
CID 173363777
ethane-1,2-diol;5-ethyl-2-methylnon-2-enoic acid
CID 173238030
5-ethyl-2-methylheptadec-2-enoic acid
CID 123385877
2-ethylhexyl 5-hydroxy-2-methylhex-2-enoate
CID 91537636
(3-cyclohexyl-2-methylprop-2-enoyl) 5-ethyl-2-methylnon-2-enoate
CID 173177503
tert-butyl 3-ethylheptanoate
CID 545580
bis(2-methylprop-2-enoyl) 4-(3-ethylheptylidene)-2-methylpent-2-enedioate
CID 88605799
5-ethyl-2-(hydroxymethyl)non-2-enoic acid
CID 57299484
5-(2-ethylhexoxy)-4-methyl-5-oxopent-3-enoic acid
CID 174188806
2-(3-ethylheptylidene)butanedioic acid
CID 54415150
tert-butyl 6-ethyl-2-methylideneoctanoate
CID 139878486

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-ethyl-2-methylnon-2-enoate?
The IUPAC name of tert-butyl 5-ethyl-2-methylnon-2-enoate (CID 57281876) is tert-butyl 5-ethyl-2-methylnon-2-enoate.
What is the SMILES notation for tert-butyl 5-ethyl-2-methylnon-2-enoate?
The canonical SMILES for tert-butyl 5-ethyl-2-methylnon-2-enoate is CCCCC(CC)CC=C(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-ethyl-2-methylnon-2-enoate?
The InChIKey is XIGLTAJCLQJIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-7-9-10-14(8-2)12-11-13(3)15(17)18-16(4,5)6/h11,14H,7-10,12H2,1-6H3.
What are the key properties of tert-butyl 5-ethyl-2-methylnon-2-enoate?
tert-butyl 5-ethyl-2-methylnon-2-enoate has a molecular weight of 254.41 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-ethyl-2-methylnon-2-enoate is sourced from PubChem (CID 57281876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).