2,3-dimethylbut-2-enal

C6H10O — CID 11018812

IUPAC2,3-dimethylbut-2-enal
SMILESCC(C)=C(C)C=O
InChIInChI=1S/C6H10O/c1-5(2)6(3)4-7/h4H,1-3H3
InChIKeyXGSZRMLYTKMPFE-UHFFFAOYSA-N
MW98.14 g/mol
LogP1.54
Rot. Bonds1

About 2,3-dimethylbut-2-enal

2,3-dimethylbut-2-enal (PubChem CID 11018812) has the molecular formula C6H10O and a molecular weight of 98.14 g/mol. Its IUPAC name is 2,3-dimethylbut-2-enal.

Molecular Properties

Compound Name2,3-dimethylbut-2-enal
PubChem CID11018812
Molecular FormulaC6H10O
Molecular Weight98.14 g/mol
Exact Mass98.07
IUPAC Name2,3-dimethylbut-2-enal
SMILESCC(C)=C(C)C=O
InChIInChI=1S/C6H10O/c1-5(2)6(3)4-7/h4H,1-3H3
InChIKeyXGSZRMLYTKMPFE-UHFFFAOYSA-N
XLogP1.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.14
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

3-Methyl-2-butenal
CID 61020
trans-2-Methyl-2-butenal
CID 5321950
2-Methyl-2-butenal
CID 10336
Npc269442
CID 6028462
E-3-Chloro-2-methyl-but-2-enal
CID 643128
(2E)-3-chloro-2-methylbut-2-enal
CID 643938
2-Fluoro-3-methylbut-2-enal
CID 13397627
2,3-Dimethylbutenedial
CID 433651
2-Butenal, 3-chloro-2-methyl-, (Z)-
CID 525303
Dimethyl maleic aldehyde
CID 6858156
2-Methyl-3-oxoprop-2-enal
CID 18000474
Erythro-2,3-dimethylpentenal
CID 20632726

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbut-2-enal?
The IUPAC name of 2,3-dimethylbut-2-enal (CID 11018812) is 2,3-dimethylbut-2-enal.
What is the SMILES notation for 2,3-dimethylbut-2-enal?
The canonical SMILES for 2,3-dimethylbut-2-enal is CC(C)=C(C)C=O.
What is the InChIKey of 2,3-dimethylbut-2-enal?
The InChIKey is XGSZRMLYTKMPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O/c1-5(2)6(3)4-7/h4H,1-3H3.
What are the key properties of 2,3-dimethylbut-2-enal?
2,3-dimethylbut-2-enal has a molecular weight of 98.14 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbut-2-enal is sourced from PubChem (CID 11018812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).