(E)-but-2-enoic acid

C4H6O2 — CID 637090

IUPAC(E)-but-2-enoic acid
SMILESC/C=C/C(=O)O
InChIInChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+
InChIKeyLDHQCZJRKDOVOX-NSCUHMNNSA-N
MW86.09 g/mol
LogP0.65
Rot. Bonds1

About (E)-but-2-enoic acid

(E)-but-2-enoic acid (PubChem CID 637090) has the molecular formula C4H6O2 and a molecular weight of 86.09 g/mol. Its IUPAC name is (E)-but-2-enoic acid.

Molecular Properties

Compound Name(E)-but-2-enoic acid
PubChem CID637090
Molecular FormulaC4H6O2
Molecular Weight86.09 g/mol
Exact Mass86.04
IUPAC Name(E)-but-2-enoic acid
SMILESC/C=C/C(=O)O
InChIInChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+
InChIKeyLDHQCZJRKDOVOX-NSCUHMNNSA-N
XLogP0.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50086.09
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-ene;(Z)-but-2-enoic acid
CID 158994925
(Z)-but-2-enoic acid;yttrium
CID 58782397
barium(2+);but-2-enoic acid;hydride
CID 173455030
but-2-enoic acid;phosphane;hydrate
CID 161337391
but-2-enoic acid;formic acid
CID 53399155
but-2-enoic acid;N-methylmethanamine;hydrochloride
CID 173091669
4-oxohepta-2,5-dienoic acid
CID 54093333
(Z)-but-2-enoic acid;2-methylprop-2-enoic acid
CID 87787293
but-2-enoic acid;pentan-3-one
CID 173308572
1-aminoethanol;(E)-but-2-enoic acid
CID 87299473
but-2-enoic acid;tetracosane
CID 159276528
but-2-enoic acid;2-tert-butylperoxy-2-methylpropane
CID 162086796

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enoic acid?
The IUPAC name of (E)-but-2-enoic acid (CID 637090) is (E)-but-2-enoic acid.
What is the SMILES notation for (E)-but-2-enoic acid?
The canonical SMILES for (E)-but-2-enoic acid is C/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enoic acid?
The InChIKey is LDHQCZJRKDOVOX-NSCUHMNNSA-N. The full InChI is InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+.
What are the key properties of (E)-but-2-enoic acid?
(E)-but-2-enoic acid has a molecular weight of 86.09 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enoic acid is sourced from PubChem (CID 637090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).