2-methylidenebutanoic acid;N-methylmethanamine;methyl 2-methylprop-2-enoate

C12H23NO4 — CID 175091133

IUPAC2-methylidenebutanoic acid;N-methylmethanamine;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(CC)C(=O)O.CNC
InChIInChI=1S/2C5H8O2.C2H7N/c1-4(2)5(6)7-3;1-3-4(2)5(6)7;1-3-2/h1H2,2-3H3;2-3H2,1H3,(H,6,7);3H,1-2H3
InChIKeyZDGNXHJZUGXFEB-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.61
Rot. Bonds3

About 2-methylidenebutanoic acid;N-methylmethanamine;methyl 2-methylprop-2-enoate

2-methylidenebutanoic acid;N-methylmethanamine;methyl 2-methylprop-2-enoate (PubChem CID 175091133) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-methylidenebutanoic acid;N-methylmethanamine;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-methylidenebutanoic acid;N-methylmethanamine;methyl 2-methylprop-2-enoate
PubChem CID175091133
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name2-methylidenebutanoic acid;N-methylmethanamine;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(CC)C(=O)O.CNC
InChIInChI=1S/2C5H8O2.C2H7N/c1-4(2)5(6)7-3;1-3-4(2)5(6)7;1-3-2/h1H2,2-3H3;2-3H2,1H3,(H,6,7);3H,1-2H3
InChIKeyZDGNXHJZUGXFEB-UHFFFAOYSA-N
XLogP1.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate
CID 18995564
methyl 2-methylidenebutanoate;propan-2-one
CID 174771904
methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;trihydrochloride
CID 172746567
formaldehyde;methyl 2-methylprop-2-enoate;methyl propanoate;hydrate
CID 20535483
methyl 2-methylprop-2-enoate;2-methylpent-1-en-3-one
CID 158562898
2,2-dimethylbutane;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid)
CID 175215744
hydron;methyl 2-methylidenebutanoate
CID 174760127
methyl 2-methylprop-2-enoate;propan-2-one
CID 18939878
methyl 2-methylprop-2-enoate;polane
CID 173074189
methyl 2-methylprop-2-enoate;phosphane
CID 158704529
methyl 2-methylprop-2-enoate;nickel
CID 88732958
methane;bis(methyl 2-methylprop-2-enoate)
CID 159008219

Frequently Asked Questions

What is the IUPAC name of 2-methylidenebutanoic acid;N-methylmethanamine;methyl 2-methylprop-2-enoate?
The IUPAC name of 2-methylidenebutanoic acid;N-methylmethanamine;methyl 2-methylprop-2-enoate (CID 175091133) is 2-methylidenebutanoic acid;N-methylmethanamine;methyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-methylidenebutanoic acid;N-methylmethanamine;methyl 2-methylprop-2-enoate?
The canonical SMILES for 2-methylidenebutanoic acid;N-methylmethanamine;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=C(CC)C(=O)O.CNC.
What is the InChIKey of 2-methylidenebutanoic acid;N-methylmethanamine;methyl 2-methylprop-2-enoate?
The InChIKey is ZDGNXHJZUGXFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H8O2.C2H7N/c1-4(2)5(6)7-3;1-3-4(2)5(6)7;1-3-2/h1H2,2-3H3;2-3H2,1H3,(H,6,7);3H,1-2H3.
What are the key properties of 2-methylidenebutanoic acid;N-methylmethanamine;methyl 2-methylprop-2-enoate?
2-methylidenebutanoic acid;N-methylmethanamine;methyl 2-methylprop-2-enoate has a molecular weight of 245.32 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenebutanoic acid;N-methylmethanamine;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 175091133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).