acetic acid;(E)-but-2-enal

C6H10O3 — CID 174970374

IUPACacetic acid;(E)-but-2-enal
SMILESC/C=C/C=O.CC(=O)O
InChIInChI=1S/C4H6O.C2H4O2/c1-2-3-4-5;1-2(3)4/h2-4H,1H3;1H3,(H,3,4)/b3-2+;
InChIKeyKIDHMIBGMULBCH-SQQVDAMQSA-N
MW130.14 g/mol
LogP0.85
Rot. Bonds1

About acetic acid;(E)-but-2-enal

acetic acid;(E)-but-2-enal (PubChem CID 174970374) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is acetic acid;(E)-but-2-enal.

Molecular Properties

Compound Nameacetic acid;(E)-but-2-enal
PubChem CID174970374
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Nameacetic acid;(E)-but-2-enal
SMILESC/C=C/C=O.CC(=O)O
InChIInChI=1S/C4H6O.C2H4O2/c1-2-3-4-5;1-2(3)4/h2-4H,1H3;1H3,(H,3,4)/b3-2+;
InChIKeyKIDHMIBGMULBCH-SQQVDAMQSA-N
XLogP0.85
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

but-2-enal;chromium
CID 174881364
but-2-enal;hydron
CID 174715160
but-2-enal;2-methylprop-2-enal
CID 173455784
acetic acid;lanthanum
CID 4570825
acetic acid;prop-1-en-1-ol
CID 71354158
(2E,4E)-hexa-2,4-dienoic acid;hydrogen peroxide
CID 22237716
acetic acid;2-methylbut-2-ene
CID 155128325
acetic acid;formic acid;hydrogen peroxide
CID 172718921
(E)-but-2-enal;methyl prop-2-enoate
CID 175331415
but-2-enal;pyridine
CID 174947600
(2E,4E)-hexa-2,4-dienoic acid;neodymium
CID 175104314
hexa-2,4-dienoic acid;sulfane
CID 173071228

Frequently Asked Questions

What is the IUPAC name of acetic acid;(E)-but-2-enal?
The IUPAC name of acetic acid;(E)-but-2-enal (CID 174970374) is acetic acid;(E)-but-2-enal.
What is the SMILES notation for acetic acid;(E)-but-2-enal?
The canonical SMILES for acetic acid;(E)-but-2-enal is C/C=C/C=O.CC(=O)O.
What is the InChIKey of acetic acid;(E)-but-2-enal?
The InChIKey is KIDHMIBGMULBCH-SQQVDAMQSA-N. The full InChI is InChI=1S/C4H6O.C2H4O2/c1-2-3-4-5;1-2(3)4/h2-4H,1H3;1H3,(H,3,4)/b3-2+;.
What are the key properties of acetic acid;(E)-but-2-enal?
acetic acid;(E)-but-2-enal has a molecular weight of 130.14 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(E)-but-2-enal is sourced from PubChem (CID 174970374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).