2-methylidenebutanoic acid;2-methylprop-2-enamide

C9H15NO3 — CID 88685460

IUPAC2-methylidenebutanoic acid;2-methylprop-2-enamide
SMILESC=C(C)C(N)=O.C=C(CC)C(=O)O
InChIInChI=1S/C5H8O2.C4H7NO/c1-3-4(2)5(6)7;1-3(2)4(5)6/h2-3H2,1H3,(H,6,7);1H2,2H3,(H2,5,6)
InChIKeyXNBDYXJMPRSBMU-UHFFFAOYSA-N
MW185.22 g/mol
LogP1.09
Rot. Bonds3

About 2-methylidenebutanoic acid;2-methylprop-2-enamide

2-methylidenebutanoic acid;2-methylprop-2-enamide (PubChem CID 88685460) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2-methylidenebutanoic acid;2-methylprop-2-enamide.

Molecular Properties

Compound Name2-methylidenebutanoic acid;2-methylprop-2-enamide
PubChem CID88685460
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2-methylidenebutanoic acid;2-methylprop-2-enamide
SMILESC=C(C)C(N)=O.C=C(CC)C(=O)O
InChIInChI=1S/C5H8O2.C4H7NO/c1-3-4(2)5(6)7;1-3(2)4(5)6/h2-3H2,1H3,(H,6,7);1H2,2H3,(H2,5,6)
InChIKeyXNBDYXJMPRSBMU-UHFFFAOYSA-N
XLogP1.09
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

carbonic acid;2-methylidenebutanoic acid;hydrofluoride
CID 87502083
lithium;hydride;2-methylidenebutanoic acid
CID 174729708
(2H)chlorane;2-methylidenebutanoic acid
CID 159149807
2-methylprop-2-enamide;2-methylprop-2-enoic acid;propan-2-one
CID 159159357
2-methylidenebutanoic acid;N-methylmethanamine;methyl 2-methylprop-2-enoate
CID 175091133
2-methylprop-2-enamide;hydrate
CID 88749193
2-methylidenebutanoate;2-methylprop-2-enoic acid
CID 22645756
butan-2-one;2-methylprop-2-enoic acid
CID 18674562
dodecane;bis(2-methylprop-2-enamide)
CID 87149534
N,N-dimethylmethanamine;2-methylidenebutanamide
CID 87072562
2-methylidenebutanoic acid;2-methylidenehexanoic acid
CID 87730844
5-hydroxy-2-methylpent-2-enoic acid;2-methylidenebutanoic acid
CID 173207382

Frequently Asked Questions

What is the IUPAC name of 2-methylidenebutanoic acid;2-methylprop-2-enamide?
The IUPAC name of 2-methylidenebutanoic acid;2-methylprop-2-enamide (CID 88685460) is 2-methylidenebutanoic acid;2-methylprop-2-enamide.
What is the SMILES notation for 2-methylidenebutanoic acid;2-methylprop-2-enamide?
The canonical SMILES for 2-methylidenebutanoic acid;2-methylprop-2-enamide is C=C(C)C(N)=O.C=C(CC)C(=O)O.
What is the InChIKey of 2-methylidenebutanoic acid;2-methylprop-2-enamide?
The InChIKey is XNBDYXJMPRSBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C4H7NO/c1-3-4(2)5(6)7;1-3(2)4(5)6/h2-3H2,1H3,(H,6,7);1H2,2H3,(H2,5,6).
What are the key properties of 2-methylidenebutanoic acid;2-methylprop-2-enamide?
2-methylidenebutanoic acid;2-methylprop-2-enamide has a molecular weight of 185.22 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenebutanoic acid;2-methylprop-2-enamide is sourced from PubChem (CID 88685460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).