ethyl 2-methyl-2-(2-methylpropylamino)hex-5-enoate

C13H25NO2 — CID 104656044

IUPACethyl 2-methyl-2-(2-methylpropylamino)hex-5-enoate
SMILESC=CCCC(C)(NCC(C)C)C(=O)OCC
InChIInChI=1S/C13H25NO2/c1-6-8-9-13(5,12(15)16-7-2)14-10-11(3)4/h6,11,14H,1,7-10H2,2-5H3
InChIKeyLMVBZFHLCFTYGO-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.52
Rot. Bonds8

About ethyl 2-methyl-2-(2-methylpropylamino)hex-5-enoate

ethyl 2-methyl-2-(2-methylpropylamino)hex-5-enoate (PubChem CID 104656044) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is ethyl 2-methyl-2-(2-methylpropylamino)hex-5-enoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(2-methylpropylamino)hex-5-enoate
PubChem CID104656044
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Nameethyl 2-methyl-2-(2-methylpropylamino)hex-5-enoate
SMILESC=CCCC(C)(NCC(C)C)C(=O)OCC
InChIInChI=1S/C13H25NO2/c1-6-8-9-13(5,12(15)16-7-2)14-10-11(3)4/h6,11,14H,1,7-10H2,2-5H3
InChIKeyLMVBZFHLCFTYGO-UHFFFAOYSA-N
XLogP2.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,5,5-trimethyl-2-(2-methylpropylamino)hexanoate
CID 114280004
ethyl 2,4-dimethyl-2-(2-methylpropylamino)pentanoate
CID 61001690
ethyl 2,2-dimethylhex-5-enoate
CID 14906730
diethyl 2-but-3-enyl-2-(2-methylpropyl)propanedioate
CID 113360252
diethyl 2-but-3-enyl-2-propan-2-ylpropanedioate
CID 113360268
diethyl 2-amino-2-but-3-enylpropanedioate
CID 62705267
ethyl 2-methyl-2-(prop-2-enylamino)octanoate
CID 55063200
ethyl 2-(2-bromoanilino)-2-methylhex-5-enoate
CID 104656019
2-methyl-2-(2-methylpropylamino)pentanoic acid
CID 43619509
ethyl 2-methyl-2-(propylamino)pentanoate
CID 60796647
ethyl 2-amino-2-methylpent-4-enoate
CID 10103394
ethyl (2S)-2-[(1S)-1-methoxyethyl]-2-methylpent-4-enoate
CID 101058403

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(2-methylpropylamino)hex-5-enoate?
The IUPAC name of ethyl 2-methyl-2-(2-methylpropylamino)hex-5-enoate (CID 104656044) is ethyl 2-methyl-2-(2-methylpropylamino)hex-5-enoate.
What is the SMILES notation for ethyl 2-methyl-2-(2-methylpropylamino)hex-5-enoate?
The canonical SMILES for ethyl 2-methyl-2-(2-methylpropylamino)hex-5-enoate is C=CCCC(C)(NCC(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-2-(2-methylpropylamino)hex-5-enoate?
The InChIKey is LMVBZFHLCFTYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-6-8-9-13(5,12(15)16-7-2)14-10-11(3)4/h6,11,14H,1,7-10H2,2-5H3.
What are the key properties of ethyl 2-methyl-2-(2-methylpropylamino)hex-5-enoate?
ethyl 2-methyl-2-(2-methylpropylamino)hex-5-enoate has a molecular weight of 227.35 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(2-methylpropylamino)hex-5-enoate is sourced from PubChem (CID 104656044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).