acetic acid;(E)-2-methylbut-2-enoic acid

C7H12O4 — CID 88739712

IUPACacetic acid;(E)-2-methylbut-2-enoic acid
SMILESC/C=C(\C)C(=O)O.CC(=O)O
InChIInChI=1S/C5H8O2.C2H4O2/c1-3-4(2)5(6)7;1-2(3)4/h3H,1-2H3,(H,6,7);1H3,(H,3,4)/b4-3+;
InChIKeyDMQOAJIUSFLHQN-BJILWQEISA-N
MW160.17 g/mol
LogP1.13
Rot. Bonds1

About acetic acid;(E)-2-methylbut-2-enoic acid

acetic acid;(E)-2-methylbut-2-enoic acid (PubChem CID 88739712) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is acetic acid;(E)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Nameacetic acid;(E)-2-methylbut-2-enoic acid
PubChem CID88739712
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Nameacetic acid;(E)-2-methylbut-2-enoic acid
SMILESC/C=C(\C)C(=O)O.CC(=O)O
InChIInChI=1S/C5H8O2.C2H4O2/c1-3-4(2)5(6)7;1-2(3)4/h3H,1-2H3,(H,6,7);1H3,(H,3,4)/b4-3+;
InChIKeyDMQOAJIUSFLHQN-BJILWQEISA-N
XLogP1.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze acetic acid;(E)-2-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
2-methylbut-2-enoic acid;silane
CID 173038853
N,N-dimethylmethanamine;(E)-2-methylbut-2-enoic acid
CID 173038911
cyclodecane;methanol;2-methylbut-2-enoic acid
CID 174824435
tris(cyclodecane);methanol;2-methylbut-2-enoic acid
CID 174470242
dimethylazanide;methane;(Z)-2-methylbut-2-enoic acid;yttrium
CID 158291307
2-methylbut-2-enoic acid;3-methylbut-2-enoic acid
CID 158806773
2-methylbut-2-enoic acid;pentane-1,5-diol
CID 174259555
2-methylbut-2-enoic acid;terephthalic acid
CID 161452509
2-methylbut-2-enoic acid;2-methylpropane-1,3-diol
CID 174817771
2-methylbut-2-enoic acid;propane-1,2,2-triol
CID 174678464

Frequently Asked Questions

What is the IUPAC name of acetic acid;(E)-2-methylbut-2-enoic acid?
The IUPAC name of acetic acid;(E)-2-methylbut-2-enoic acid (CID 88739712) is acetic acid;(E)-2-methylbut-2-enoic acid.
What is the SMILES notation for acetic acid;(E)-2-methylbut-2-enoic acid?
The canonical SMILES for acetic acid;(E)-2-methylbut-2-enoic acid is C/C=C(\C)C(=O)O.CC(=O)O.
What is the InChIKey of acetic acid;(E)-2-methylbut-2-enoic acid?
The InChIKey is DMQOAJIUSFLHQN-BJILWQEISA-N. The full InChI is InChI=1S/C5H8O2.C2H4O2/c1-3-4(2)5(6)7;1-2(3)4/h3H,1-2H3,(H,6,7);1H3,(H,3,4)/b4-3+;.
What are the key properties of acetic acid;(E)-2-methylbut-2-enoic acid?
acetic acid;(E)-2-methylbut-2-enoic acid has a molecular weight of 160.17 g/mol, XLogP of 1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(E)-2-methylbut-2-enoic acid is sourced from PubChem (CID 88739712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).