2-(dimethylamino)ethyl 2,5-dimethyl-4-oxohexa-2,5-dienoate

C12H19NO3 — CID 139703809

IUPAC2-(dimethylamino)ethyl 2,5-dimethyl-4-oxohexa-2,5-dienoate
SMILESC=C(C)C(=O)C=C(C)C(=O)OCCN(C)C
InChIInChI=1S/C12H19NO3/c1-9(2)11(14)8-10(3)12(15)16-7-6-13(4)5/h8H,1,6-7H2,2-5H3
InChIKeyNEHXDOALFIXDDO-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.18
Rot. Bonds6

About 2-(dimethylamino)ethyl 2,5-dimethyl-4-oxohexa-2,5-dienoate

2-(dimethylamino)ethyl 2,5-dimethyl-4-oxohexa-2,5-dienoate (PubChem CID 139703809) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2,5-dimethyl-4-oxohexa-2,5-dienoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2,5-dimethyl-4-oxohexa-2,5-dienoate
PubChem CID139703809
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2-(dimethylamino)ethyl 2,5-dimethyl-4-oxohexa-2,5-dienoate
SMILESC=C(C)C(=O)C=C(C)C(=O)OCCN(C)C
InChIInChI=1S/C12H19NO3/c1-9(2)11(14)8-10(3)12(15)16-7-6-13(4)5/h8H,1,6-7H2,2-5H3
InChIKeyNEHXDOALFIXDDO-UHFFFAOYSA-N
XLogP1.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 19967472
butyl 2-methylprop-2-enoate;2-(dimethylamino)ethyl 2-methylprop-2-enoate
CID 87280234
2-(dimethylamino)ethyl 2-methylprop-2-enoate;ethyl acetate
CID 131725052
2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate
CID 159218034
2-(dimethylamino)ethyl 2-methylprop-2-enoate;ethyl 2-hydroxyprop-2-enoate
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CID 89128247

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2,5-dimethyl-4-oxohexa-2,5-dienoate?
The IUPAC name of 2-(dimethylamino)ethyl 2,5-dimethyl-4-oxohexa-2,5-dienoate (CID 139703809) is 2-(dimethylamino)ethyl 2,5-dimethyl-4-oxohexa-2,5-dienoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 2,5-dimethyl-4-oxohexa-2,5-dienoate?
The canonical SMILES for 2-(dimethylamino)ethyl 2,5-dimethyl-4-oxohexa-2,5-dienoate is C=C(C)C(=O)C=C(C)C(=O)OCCN(C)C.
What is the InChIKey of 2-(dimethylamino)ethyl 2,5-dimethyl-4-oxohexa-2,5-dienoate?
The InChIKey is NEHXDOALFIXDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-9(2)11(14)8-10(3)12(15)16-7-6-13(4)5/h8H,1,6-7H2,2-5H3.
What are the key properties of 2-(dimethylamino)ethyl 2,5-dimethyl-4-oxohexa-2,5-dienoate?
2-(dimethylamino)ethyl 2,5-dimethyl-4-oxohexa-2,5-dienoate has a molecular weight of 225.29 g/mol, XLogP of 1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2,5-dimethyl-4-oxohexa-2,5-dienoate is sourced from PubChem (CID 139703809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).