2-methylprop-2-enoate;trimethyl(2-phosphonooxyethyl)azanium

C9H20NO6P — CID 141382787

IUPAC2-methylprop-2-enoate;trimethyl(2-phosphonooxyethyl)azanium
SMILESC=C(C)C(=O)[O-].C[N+](C)(C)CCOP(=O)(O)O
InChIInChI=1S/C5H14NO4P.C4H6O2/c1-6(2,3)4-5-10-11(7,8)9;1-3(2)4(5)6/h4-5H2,1-3H3,(H-,7,8,9);1H2,2H3,(H,5,6)
InChIKeyKPBSUKZGBOIPHW-UHFFFAOYSA-N
MW269.23 g/mol
LogP-0.89
Rot. Bonds5

About 2-methylprop-2-enoate;trimethyl(2-phosphonooxyethyl)azanium

2-methylprop-2-enoate;trimethyl(2-phosphonooxyethyl)azanium (PubChem CID 141382787) has the molecular formula C9H20NO6P and a molecular weight of 269.23 g/mol. Its IUPAC name is 2-methylprop-2-enoate;trimethyl(2-phosphonooxyethyl)azanium.

Molecular Properties

Compound Name2-methylprop-2-enoate;trimethyl(2-phosphonooxyethyl)azanium
PubChem CID141382787
Molecular FormulaC9H20NO6P
Molecular Weight269.23 g/mol
Exact Mass269.10
IUPAC Name2-methylprop-2-enoate;trimethyl(2-phosphonooxyethyl)azanium
SMILESC=C(C)C(=O)[O-].C[N+](C)(C)CCOP(=O)(O)O
InChIInChI=1S/C5H14NO4P.C4H6O2/c1-6(2,3)4-5-10-11(7,8)9;1-3(2)4(5)6/h4-5H2,1-3H3,(H-,7,8,9);1H2,2H3,(H,5,6)
InChIKeyKPBSUKZGBOIPHW-UHFFFAOYSA-N
XLogP-0.89
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoate;trimethyl(2-phosphonooxyethyl)azanium?
The IUPAC name of 2-methylprop-2-enoate;trimethyl(2-phosphonooxyethyl)azanium (CID 141382787) is 2-methylprop-2-enoate;trimethyl(2-phosphonooxyethyl)azanium.
What is the SMILES notation for 2-methylprop-2-enoate;trimethyl(2-phosphonooxyethyl)azanium?
The canonical SMILES for 2-methylprop-2-enoate;trimethyl(2-phosphonooxyethyl)azanium is C=C(C)C(=O)[O-].C[N+](C)(C)CCOP(=O)(O)O.
What is the InChIKey of 2-methylprop-2-enoate;trimethyl(2-phosphonooxyethyl)azanium?
The InChIKey is KPBSUKZGBOIPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14NO4P.C4H6O2/c1-6(2,3)4-5-10-11(7,8)9;1-3(2)4(5)6/h4-5H2,1-3H3,(H-,7,8,9);1H2,2H3,(H,5,6).
What are the key properties of 2-methylprop-2-enoate;trimethyl(2-phosphonooxyethyl)azanium?
2-methylprop-2-enoate;trimethyl(2-phosphonooxyethyl)azanium has a molecular weight of 269.23 g/mol, XLogP of -0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoate;trimethyl(2-phosphonooxyethyl)azanium is sourced from PubChem (CID 141382787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).