ethyl (E)-4-(dimethylamino)-2,5-dimethylhex-2-enoate

C12H23NO2 — CID 88573956

IUPACethyl (E)-4-(dimethylamino)-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/C(C(C)C)N(C)C
InChIInChI=1S/C12H23NO2/c1-7-15-12(14)10(4)8-11(9(2)3)13(5)6/h8-9,11H,7H2,1-6H3/b10-8+
InChIKeyZZXKEOFDSZANEN-CSKARUKUSA-N
MW213.32 g/mol
LogP2.08
Rot. Bonds5

About ethyl (E)-4-(dimethylamino)-2,5-dimethylhex-2-enoate

ethyl (E)-4-(dimethylamino)-2,5-dimethylhex-2-enoate (PubChem CID 88573956) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is ethyl (E)-4-(dimethylamino)-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(dimethylamino)-2,5-dimethylhex-2-enoate
PubChem CID88573956
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Nameethyl (E)-4-(dimethylamino)-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/C(C(C)C)N(C)C
InChIInChI=1S/C12H23NO2/c1-7-15-12(14)10(4)8-11(9(2)3)13(5)6/h8-9,11H,7H2,1-6H3/b10-8+
InChIKeyZZXKEOFDSZANEN-CSKARUKUSA-N
XLogP2.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 123724512
CID 123724512
ethyl (E,4S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate
CID 58650531
ethyl (E)-4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate
CID 21031981
ethyl (4S)-4-[[(2R)-2-formamido-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 123230146
ethyl (E)-4-[[(3S)-2-formamido-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 89283222
ethyl (E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 160624218
ethyl (4S)-2,5-dimethyl-4-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]hex-2-enoate
CID 123535941
ethyl (E)-2,4-dimethylhex-2-enoate
CID 12550546
ethyl (E,4S)-4-[[(E,2S,5R)-5-ethyl-6,6-dimethyl-2-propan-2-ylhept-3-enoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 161295777
ethyl (4S)-4-[[2-[[(tert-butylamino)-methylcarbamoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 123488241
ethyl 3-(dimethylamino)-2-methylprop-2-enoate
CID 54270575
ethyl (E,4S)-2,4-dimethyl-5-oxopent-2-enoate
CID 53392007

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(dimethylamino)-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E)-4-(dimethylamino)-2,5-dimethylhex-2-enoate (CID 88573956) is ethyl (E)-4-(dimethylamino)-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E)-4-(dimethylamino)-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E)-4-(dimethylamino)-2,5-dimethylhex-2-enoate is CCOC(=O)/C(C)=C/C(C(C)C)N(C)C.
What is the InChIKey of ethyl (E)-4-(dimethylamino)-2,5-dimethylhex-2-enoate?
The InChIKey is ZZXKEOFDSZANEN-CSKARUKUSA-N. The full InChI is InChI=1S/C12H23NO2/c1-7-15-12(14)10(4)8-11(9(2)3)13(5)6/h8-9,11H,7H2,1-6H3/b10-8+.
What are the key properties of ethyl (E)-4-(dimethylamino)-2,5-dimethylhex-2-enoate?
ethyl (E)-4-(dimethylamino)-2,5-dimethylhex-2-enoate has a molecular weight of 213.32 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(dimethylamino)-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 88573956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).