(E)-5-[tert-butyl(methyl)amino]pent-3-en-2-one;ethane

C12H25NO — CID 177230632

IUPAC(E)-5-[tert-butyl(methyl)amino]pent-3-en-2-one;ethane
SMILESCC.CC(=O)/C=C/CN(C)C(C)(C)C
InChIInChI=1S/C10H19NO.C2H6/c1-9(12)7-6-8-11(5)10(2,3)4;1-2/h6-7H,8H2,1-5H3;1-2H3/b7-6+;
InChIKeyDXHXCSGBYKFJNH-UHDJGPCESA-N
MW199.34 g/mol
LogP2.89
Rot. Bonds3

About (E)-5-[tert-butyl(methyl)amino]pent-3-en-2-one;ethane

(E)-5-[tert-butyl(methyl)amino]pent-3-en-2-one;ethane (PubChem CID 177230632) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is (E)-5-[tert-butyl(methyl)amino]pent-3-en-2-one;ethane.

Molecular Properties

Compound Name(E)-5-[tert-butyl(methyl)amino]pent-3-en-2-one;ethane
PubChem CID177230632
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name(E)-5-[tert-butyl(methyl)amino]pent-3-en-2-one;ethane
SMILESCC.CC(=O)/C=C/CN(C)C(C)(C)C
InChIInChI=1S/C10H19NO.C2H6/c1-9(12)7-6-8-11(5)10(2,3)4;1-2/h6-7H,8H2,1-5H3;1-2H3/b7-6+;
InChIKeyDXHXCSGBYKFJNH-UHDJGPCESA-N
XLogP2.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Azacyclohex-3-en-5-one, 1-tert-butyl-3-methyl-
CID 592338
(E)-6-[2-fluoroethyl(methyl)amino]hex-4-en-3-one
CID 135175894
(E)-5-[2-fluoroethyl(methyl)amino]pent-3-en-2-one
CID 142388492
ethane;(E)-5-[methyl(2,2,2-trifluoroethyl)amino]pent-3-en-2-one
CID 162375883
Diethylaminopentenone
CID 129803253
(E)-5-(dimethylamino)pent-3-en-2-one
CID 14765494
(E)-6-(dimethylamino)hex-4-en-3-one
CID 14765495
(E)-6-(dimethylamino)-2-methylhex-4-en-3-one
CID 14765497
(E)-5-(diethylamino)pent-3-en-2-one
CID 14765500
(E)-6-(diethylamino)hex-4-en-3-one
CID 14765501
(E)-6-(diethylamino)-2-methylhex-4-en-3-one
CID 14765503
5-(Dimethylamino)pent-3-en-2-one
CID 72739045

Frequently Asked Questions

What is the IUPAC name of (E)-5-[tert-butyl(methyl)amino]pent-3-en-2-one;ethane?
The IUPAC name of (E)-5-[tert-butyl(methyl)amino]pent-3-en-2-one;ethane (CID 177230632) is (E)-5-[tert-butyl(methyl)amino]pent-3-en-2-one;ethane.
What is the SMILES notation for (E)-5-[tert-butyl(methyl)amino]pent-3-en-2-one;ethane?
The canonical SMILES for (E)-5-[tert-butyl(methyl)amino]pent-3-en-2-one;ethane is CC.CC(=O)/C=C/CN(C)C(C)(C)C.
What is the InChIKey of (E)-5-[tert-butyl(methyl)amino]pent-3-en-2-one;ethane?
The InChIKey is DXHXCSGBYKFJNH-UHDJGPCESA-N. The full InChI is InChI=1S/C10H19NO.C2H6/c1-9(12)7-6-8-11(5)10(2,3)4;1-2/h6-7H,8H2,1-5H3;1-2H3/b7-6+;.
What are the key properties of (E)-5-[tert-butyl(methyl)amino]pent-3-en-2-one;ethane?
(E)-5-[tert-butyl(methyl)amino]pent-3-en-2-one;ethane has a molecular weight of 199.34 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[tert-butyl(methyl)amino]pent-3-en-2-one;ethane is sourced from PubChem (CID 177230632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).