dimethyl-[(Z)-4-oxopent-2-en-3-yl]azanium

C7H14NO+ — CID 139246010

IUPACdimethyl-[(Z)-4-oxopent-2-en-3-yl]azanium
SMILESC/C=C(/C(C)=O)[NH+](C)C
InChIInChI=1S/C7H13NO/c1-5-7(6(2)9)8(3)4/h5H,1-4H3/p+1/b7-5-
InChIKeyPBVQXEYPYAUNHQ-ALCCZGGFSA-O
MW128.19 g/mol
LogP-0.38
Rot. Bonds2

About dimethyl-[(Z)-4-oxopent-2-en-3-yl]azanium

dimethyl-[(Z)-4-oxopent-2-en-3-yl]azanium (PubChem CID 139246010) has the molecular formula C7H14NO+ and a molecular weight of 128.19 g/mol. Its IUPAC name is dimethyl-[(Z)-4-oxopent-2-en-3-yl]azanium.

Molecular Properties

Compound Namedimethyl-[(Z)-4-oxopent-2-en-3-yl]azanium
PubChem CID139246010
Molecular FormulaC7H14NO+
Molecular Weight128.19 g/mol
Exact Mass128.11
IUPAC Namedimethyl-[(Z)-4-oxopent-2-en-3-yl]azanium
SMILESC/C=C(/C(C)=O)[NH+](C)C
InChIInChI=1S/C7H13NO/c1-5-7(6(2)9)8(3)4/h5H,1-4H3/p+1/b7-5-
InChIKeyPBVQXEYPYAUNHQ-ALCCZGGFSA-O
XLogP-0.38
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.19
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one
CID 101043004
(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one;propan-2-one
CID 158336786
acetaldehyde;2-oxo(1,2-13C2)propanoate
CID 167580573
acetaldehyde;methane;propan-2-one
CID 159068439
acetic acid;2-methylbut-2-ene
CID 155128325
(4Z)-6-amino-3-methylidenehepta-4,6-dien-2-one
CID 134431459
(3Z)-hepta-3,5-dien-2-one
CID 123850748
(3Z,5E)-hepta-3,5-dien-2-one
CID 12524557
butane-2,3-dione;carbonic acid
CID 174891727
3-ethylpent-3-en-2-one
CID 54009630
methane;N-methylmethanimine;propan-2-one;prop-1-ene
CID 159454527
manganese(2+);2-oxopropanoic acid
CID 162367990

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(Z)-4-oxopent-2-en-3-yl]azanium?
The IUPAC name of dimethyl-[(Z)-4-oxopent-2-en-3-yl]azanium (CID 139246010) is dimethyl-[(Z)-4-oxopent-2-en-3-yl]azanium.
What is the SMILES notation for dimethyl-[(Z)-4-oxopent-2-en-3-yl]azanium?
The canonical SMILES for dimethyl-[(Z)-4-oxopent-2-en-3-yl]azanium is C/C=C(/C(C)=O)[NH+](C)C.
What is the InChIKey of dimethyl-[(Z)-4-oxopent-2-en-3-yl]azanium?
The InChIKey is PBVQXEYPYAUNHQ-ALCCZGGFSA-O. The full InChI is InChI=1S/C7H13NO/c1-5-7(6(2)9)8(3)4/h5H,1-4H3/p+1/b7-5-.
What are the key properties of dimethyl-[(Z)-4-oxopent-2-en-3-yl]azanium?
dimethyl-[(Z)-4-oxopent-2-en-3-yl]azanium has a molecular weight of 128.19 g/mol, XLogP of -0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(Z)-4-oxopent-2-en-3-yl]azanium is sourced from PubChem (CID 139246010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).