2-(hydroxymethyl)but-2-enal

C5H8O2 — CID 54024247

IUPAC2-(hydroxymethyl)but-2-enal
SMILESCC=C(C=O)CO
InChIInChI=1S/C5H8O2/c1-2-5(3-6)4-7/h2-3,7H,4H2,1H3
InChIKeyLBBCKLBUFAQQQA-UHFFFAOYSA-N
MW100.12 g/mol
LogP0.12
Rot. Bonds2

About 2-(hydroxymethyl)but-2-enal

2-(hydroxymethyl)but-2-enal (PubChem CID 54024247) has the molecular formula C5H8O2 and a molecular weight of 100.12 g/mol. Its IUPAC name is 2-(hydroxymethyl)but-2-enal.

Molecular Properties

Compound Name2-(hydroxymethyl)but-2-enal
PubChem CID54024247
Molecular FormulaC5H8O2
Molecular Weight100.12 g/mol
Exact Mass100.05
IUPAC Name2-(hydroxymethyl)but-2-enal
SMILESCC=C(C=O)CO
InChIInChI=1S/C5H8O2/c1-2-5(3-6)4-7/h2-3,7H,4H2,1H3
InChIKeyLBBCKLBUFAQQQA-UHFFFAOYSA-N
XLogP0.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.12
LogP ≤ 50.12
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

(Z)-2-(bromomethyl)but-2-enal
CID 89046052
(2E)-2-ethylidene-7-hydroxyheptanal
CID 11126506
ethene;(E)-2-ethenylbut-2-en-1-ol
CID 142149332
(Z,2E)-2-ethylidenepent-3-en-1-ol;methanol
CID 144920748
acetaldehyde;ethane-1,2-diol
CID 22738127
acetaldehyde;1-hydroxypropan-2-one
CID 159001588
(Z)-2-(hydroxymethyl)-3-tributylgermylprop-2-enal
CID 11023961
acetaldehyde;ethanol;methanol
CID 159165678
(2E,4Z)-2-(hydroxymethyl)-6-methoxy-4-methylhepta-2,4,6-trienal
CID 88884719
2-ethylidene-7-methyloct-6-enal
CID 134495244
(2E,3E)-2-ethylidene-6-methylhepta-3,5-dien-1-ol
CID 91753736
acetaldehyde;ethanol;vanadium;hydroiodide
CID 159475304

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)but-2-enal?
The IUPAC name of 2-(hydroxymethyl)but-2-enal (CID 54024247) is 2-(hydroxymethyl)but-2-enal.
What is the SMILES notation for 2-(hydroxymethyl)but-2-enal?
The canonical SMILES for 2-(hydroxymethyl)but-2-enal is CC=C(C=O)CO.
What is the InChIKey of 2-(hydroxymethyl)but-2-enal?
The InChIKey is LBBCKLBUFAQQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2/c1-2-5(3-6)4-7/h2-3,7H,4H2,1H3.
What are the key properties of 2-(hydroxymethyl)but-2-enal?
2-(hydroxymethyl)but-2-enal has a molecular weight of 100.12 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)but-2-enal is sourced from PubChem (CID 54024247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).