2-methylbut-2-enoic acid;3-methylbut-2-enoic acid

C10H16O4 — CID 158806773

IUPAC2-methylbut-2-enoic acid;3-methylbut-2-enoic acid
SMILESCC(C)=CC(=O)O.CC=C(C)C(=O)O
InChIInChI=1S/2C5H8O2/c1-4(2)3-5(6)7;1-3-4(2)5(6)7/h2*3H,1-2H3,(H,6,7)
InChIKeyIUECJZHBOIEHBX-UHFFFAOYSA-N
MW200.23 g/mol
LogP2.07
Rot. Bonds2

About 2-methylbut-2-enoic acid;3-methylbut-2-enoic acid

2-methylbut-2-enoic acid;3-methylbut-2-enoic acid (PubChem CID 158806773) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 2-methylbut-2-enoic acid;3-methylbut-2-enoic acid.

Molecular Properties

Compound Name2-methylbut-2-enoic acid;3-methylbut-2-enoic acid
PubChem CID158806773
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name2-methylbut-2-enoic acid;3-methylbut-2-enoic acid
SMILESCC(C)=CC(=O)O.CC=C(C)C(=O)O
InChIInChI=1S/2C5H8O2/c1-4(2)3-5(6)7;1-3-4(2)5(6)7/h2*3H,1-2H3,(H,6,7)
InChIKeyIUECJZHBOIEHBX-UHFFFAOYSA-N
XLogP2.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methylbut-2-enoic acid;3-methylbut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylbut-2-enoic acid;yttrium
CID 76824008
(E)-2-methylbut-2-enoic acid;hydrochloride
CID 87583281
3-methylbut-2-enoic acid;propan-2-one
CID 174970520
azane;3-methylbut-2-enoic acid
CID 21422194
2-methylbut-2-enoic acid;silane
CID 173038853
acetic acid;(E)-2-methylbut-2-enoic acid
CID 88739712
calcium;hydride;3-methylbut-2-enoic acid
CID 175564859
ethene;3-methylbut-2-enoic acid
CID 157400085
bis((E)-2-methylbut-2-enedioic acid);zirconium
CID 146019810
N,N-dimethylmethanamine;(E)-2-methylbut-2-enoic acid
CID 173038911
cyclodecane;methanol;2-methylbut-2-enoic acid
CID 174824435
dihydroxy(oxo)phosphanium;3-methylbut-2-enoic acid
CID 175383399

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-2-enoic acid;3-methylbut-2-enoic acid?
The IUPAC name of 2-methylbut-2-enoic acid;3-methylbut-2-enoic acid (CID 158806773) is 2-methylbut-2-enoic acid;3-methylbut-2-enoic acid.
What is the SMILES notation for 2-methylbut-2-enoic acid;3-methylbut-2-enoic acid?
The canonical SMILES for 2-methylbut-2-enoic acid;3-methylbut-2-enoic acid is CC(C)=CC(=O)O.CC=C(C)C(=O)O.
What is the InChIKey of 2-methylbut-2-enoic acid;3-methylbut-2-enoic acid?
The InChIKey is IUECJZHBOIEHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H8O2/c1-4(2)3-5(6)7;1-3-4(2)5(6)7/h2*3H,1-2H3,(H,6,7).
What are the key properties of 2-methylbut-2-enoic acid;3-methylbut-2-enoic acid?
2-methylbut-2-enoic acid;3-methylbut-2-enoic acid has a molecular weight of 200.23 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-2-enoic acid;3-methylbut-2-enoic acid is sourced from PubChem (CID 158806773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).