dimethyl-bis(prop-2-enyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrochloride

C12H20ClNO4 — CID 170853255

IUPACdimethyl-bis(prop-2-enyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrochloride
SMILESC=CC[N+](C)(C)CC=C.Cl.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C8H16N.C4H4O4.ClH/c1-5-7-9(3,4)8-6-2;5-3(6)1-2-4(7)8;/h5-6H,1-2,7-8H2,3-4H3;1-2H,(H,5,6)(H,7,8);1H/q+1;;/p-1/b;2-1-;
InChIKeyFQJYBUKUSKVJOA-FJOGWHKWSA-M
MW277.75 g/mol
LogP0.23
Rot. Bonds6

About dimethyl-bis(prop-2-enyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrochloride

dimethyl-bis(prop-2-enyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrochloride (PubChem CID 170853255) has the molecular formula C12H20ClNO4 and a molecular weight of 277.75 g/mol. Its IUPAC name is dimethyl-bis(prop-2-enyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrochloride.

Molecular Properties

Compound Namedimethyl-bis(prop-2-enyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrochloride
PubChem CID170853255
Molecular FormulaC12H20ClNO4
Molecular Weight277.75 g/mol
Exact Mass277.11
IUPAC Namedimethyl-bis(prop-2-enyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrochloride
SMILESC=CC[N+](C)(C)CC=C.Cl.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C8H16N.C4H4O4.ClH/c1-5-7-9(3,4)8-6-2;5-3(6)1-2-4(7)8;/h5-6H,1-2,7-8H2,3-4H3;1-2H,(H,5,6)(H,7,8);1H/q+1;;/p-1/b;2-1-;
InChIKeyFQJYBUKUSKVJOA-FJOGWHKWSA-M
XLogP0.23
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-bis(prop-2-enyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrochloride?
The IUPAC name of dimethyl-bis(prop-2-enyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrochloride (CID 170853255) is dimethyl-bis(prop-2-enyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrochloride.
What is the SMILES notation for dimethyl-bis(prop-2-enyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrochloride?
The canonical SMILES for dimethyl-bis(prop-2-enyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrochloride is C=CC[N+](C)(C)CC=C.Cl.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of dimethyl-bis(prop-2-enyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrochloride?
The InChIKey is FQJYBUKUSKVJOA-FJOGWHKWSA-M. The full InChI is InChI=1S/C8H16N.C4H4O4.ClH/c1-5-7-9(3,4)8-6-2;5-3(6)1-2-4(7)8;/h5-6H,1-2,7-8H2,3-4H3;1-2H,(H,5,6)(H,7,8);1H/q+1;;/p-1/b;2-1-;.
What are the key properties of dimethyl-bis(prop-2-enyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrochloride?
dimethyl-bis(prop-2-enyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrochloride has a molecular weight of 277.75 g/mol, XLogP of 0.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis(prop-2-enyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrochloride is sourced from PubChem (CID 170853255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).