ethyl 6-(tert-butylamino)-2-methylhex-2-enoate

C13H25NO2 — CID 91118439

IUPACethyl 6-(tert-butylamino)-2-methylhex-2-enoate
SMILESCCOC(=O)C(C)=CCCCNC(C)(C)C
InChIInChI=1S/C13H25NO2/c1-6-16-12(15)11(2)9-7-8-10-14-13(3,4)5/h9,14H,6-8,10H2,1-5H3
InChIKeyDQQILGHJUUFXOA-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.66
Rot. Bonds6

About ethyl 6-(tert-butylamino)-2-methylhex-2-enoate

ethyl 6-(tert-butylamino)-2-methylhex-2-enoate (PubChem CID 91118439) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is ethyl 6-(tert-butylamino)-2-methylhex-2-enoate.

Molecular Properties

Compound Nameethyl 6-(tert-butylamino)-2-methylhex-2-enoate
PubChem CID91118439
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Nameethyl 6-(tert-butylamino)-2-methylhex-2-enoate
SMILESCCOC(=O)C(C)=CCCCNC(C)(C)C
InChIInChI=1S/C13H25NO2/c1-6-16-12(15)11(2)9-7-8-10-14-13(3,4)5/h9,14H,6-8,10H2,1-5H3
InChIKeyDQQILGHJUUFXOA-UHFFFAOYSA-N
XLogP2.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

ethyl 7-hydroxy-2-methylhept-2-enoate
CID 71403873
ethyl (E)-2-methylpent-2-enoate
CID 6436311
(E)-6-ethoxy-5-methyl-6-oxohex-4-enoic acid
CID 10679113
ethyl (E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-methylhept-2-enoate
CID 11580515
ethyl (2E,7E)-2-methyldeca-2,7,9-trienoate
CID 10035972
ethyl (2E,11Z,14Z,17Z)-2-methylicosa-2,11,14,17-tetraenoate
CID 25010496
ethyl 5-(diethylamino)-2-methylpent-2-enoate
CID 175173759
ethyl (E)-7-iodo-2-methyldodec-2-enoate
CID 10666559
ethyl (E)-4-bromo-2-methylbut-2-enoate;methane
CID 158230787
propyl (E)-2-methylhept-2-enoate
CID 13122849
(4-ethoxy-2,4-dioxobutyl) 2-methyloct-2-enoate
CID 174373150
diethyl 2-methylpent-2-enedioate
CID 592902

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(tert-butylamino)-2-methylhex-2-enoate?
The IUPAC name of ethyl 6-(tert-butylamino)-2-methylhex-2-enoate (CID 91118439) is ethyl 6-(tert-butylamino)-2-methylhex-2-enoate.
What is the SMILES notation for ethyl 6-(tert-butylamino)-2-methylhex-2-enoate?
The canonical SMILES for ethyl 6-(tert-butylamino)-2-methylhex-2-enoate is CCOC(=O)C(C)=CCCCNC(C)(C)C.
What is the InChIKey of ethyl 6-(tert-butylamino)-2-methylhex-2-enoate?
The InChIKey is DQQILGHJUUFXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-6-16-12(15)11(2)9-7-8-10-14-13(3,4)5/h9,14H,6-8,10H2,1-5H3.
What are the key properties of ethyl 6-(tert-butylamino)-2-methylhex-2-enoate?
ethyl 6-(tert-butylamino)-2-methylhex-2-enoate has a molecular weight of 227.35 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(tert-butylamino)-2-methylhex-2-enoate is sourced from PubChem (CID 91118439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).