azane;tert-butyl 3-cyano-5-methylhex-3-enoate

C12H22N2O2 — CID 173210410

IUPACazane;tert-butyl 3-cyano-5-methylhex-3-enoate
SMILESCC(C)C=C(C#N)CC(=O)OC(C)(C)C.N
InChIInChI=1S/C12H19NO2.H3N/c1-9(2)6-10(8-13)7-11(14)15-12(3,4)5;/h6,9H,7H2,1-5H3;1H3
InChIKeyQAGXJDCGRHXEFQ-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.99
Rot. Bonds3

About azane;tert-butyl 3-cyano-5-methylhex-3-enoate

azane;tert-butyl 3-cyano-5-methylhex-3-enoate (PubChem CID 173210410) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is azane;tert-butyl 3-cyano-5-methylhex-3-enoate.

Molecular Properties

Compound Nameazane;tert-butyl 3-cyano-5-methylhex-3-enoate
PubChem CID173210410
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nameazane;tert-butyl 3-cyano-5-methylhex-3-enoate
SMILESCC(C)C=C(C#N)CC(=O)OC(C)(C)C.N
InChIInChI=1S/C12H19NO2.H3N/c1-9(2)6-10(8-13)7-11(14)15-12(3,4)5;/h6,9H,7H2,1-5H3;1H3
InChIKeyQAGXJDCGRHXEFQ-UHFFFAOYSA-N
XLogP2.99
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-cyano-5-methylhex-3-enoate
CID 86590216
bis(tert-butyl 3-oxobutanoate);bis(propan-2-ol);zirconium
CID 87234032
3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate
CID 141468751
tert-butyl 5-chloro-3-(oxomethylidene)pentanoate
CID 141461647
tert-butyl 2-(2-hydroxypropanoylamino)acetate
CID 169085959
tert-butyl 2-(cyanomethylamino)acetate
CID 91827792
tert-butyl (5S)-6-chloro-5-hydroxy-3-(oxomethylidene)hexanoate
CID 141303852
tert-butyl 3-oxobutanoate;zirconium(4+)
CID 175741661
tert-butyl (3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 124559969
tert-butyl (3S)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86688754
tert-butyl 3-oxo-4-propan-2-yloxybutanoate
CID 57444543
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070

Frequently Asked Questions

What is the IUPAC name of azane;tert-butyl 3-cyano-5-methylhex-3-enoate?
The IUPAC name of azane;tert-butyl 3-cyano-5-methylhex-3-enoate (CID 173210410) is azane;tert-butyl 3-cyano-5-methylhex-3-enoate.
What is the SMILES notation for azane;tert-butyl 3-cyano-5-methylhex-3-enoate?
The canonical SMILES for azane;tert-butyl 3-cyano-5-methylhex-3-enoate is CC(C)C=C(C#N)CC(=O)OC(C)(C)C.N.
What is the InChIKey of azane;tert-butyl 3-cyano-5-methylhex-3-enoate?
The InChIKey is QAGXJDCGRHXEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2.H3N/c1-9(2)6-10(8-13)7-11(14)15-12(3,4)5;/h6,9H,7H2,1-5H3;1H3.
What are the key properties of azane;tert-butyl 3-cyano-5-methylhex-3-enoate?
azane;tert-butyl 3-cyano-5-methylhex-3-enoate has a molecular weight of 226.32 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;tert-butyl 3-cyano-5-methylhex-3-enoate is sourced from PubChem (CID 173210410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).