2-methylidenebutanedial

C5H6O2 — CID 23448613

IUPAC2-methylidenebutanedial
SMILESC=C(C=O)CC=O
InChIInChI=1S/C5H6O2/c1-5(4-7)2-3-6/h3-4H,1-2H2
InChIKeyCRVPWZYRPKYRCI-UHFFFAOYSA-N
MW98.10 g/mol
LogP0.33
Rot. Bonds3

About 2-methylidenebutanedial

2-methylidenebutanedial (PubChem CID 23448613) has the molecular formula C5H6O2 and a molecular weight of 98.10 g/mol. Its IUPAC name is 2-methylidenebutanedial.

Molecular Properties

Compound Name2-methylidenebutanedial
PubChem CID23448613
Molecular FormulaC5H6O2
Molecular Weight98.10 g/mol
Exact Mass98.04
IUPAC Name2-methylidenebutanedial
SMILESC=C(C=O)CC=O
InChIInChI=1S/C5H6O2/c1-5(4-7)2-3-6/h3-4H,1-2H2
InChIKeyCRVPWZYRPKYRCI-UHFFFAOYSA-N
XLogP0.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.10
LogP ≤ 50.33
H-Bond Donors ≤ 50
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

Ethylacrolein
CID 70203
cis-Acetylacrolein
CID 59648875
4-Fluoro-2-methylidenebutanal
CID 18991586
3-Methyl-2-oxobut-3-enal
CID 10953432
CID 88203170
CID 88203170
3-Methyl-2-methylidene-4-oxobut-3-enal
CID 129890626
Prop-1-ene-1,2,3-tricarbaldehyde
CID 153975957
1-Deuterio-2-methylidenebutan-1-one
CID 167575633
CID 53628057
CID 53628057
CID 59059007
CID 59059007

Frequently Asked Questions

What is the IUPAC name of 2-methylidenebutanedial?
The IUPAC name of 2-methylidenebutanedial (CID 23448613) is 2-methylidenebutanedial.
What is the SMILES notation for 2-methylidenebutanedial?
The canonical SMILES for 2-methylidenebutanedial is C=C(C=O)CC=O.
What is the InChIKey of 2-methylidenebutanedial?
The InChIKey is CRVPWZYRPKYRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O2/c1-5(4-7)2-3-6/h3-4H,1-2H2.
What are the key properties of 2-methylidenebutanedial?
2-methylidenebutanedial has a molecular weight of 98.10 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenebutanedial is sourced from PubChem (CID 23448613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).