2-propan-2-ylbut-2-enal

C7H12O — CID 54145685

IUPAC2-propan-2-ylbut-2-enal
SMILESCC=C(C=O)C(C)C
InChIInChI=1S/C7H12O/c1-4-7(5-8)6(2)3/h4-6H,1-3H3
InChIKeyOEFHASHQBKCDRV-UHFFFAOYSA-N
MW112.17 g/mol
LogP1.79
Rot. Bonds2

About 2-propan-2-ylbut-2-enal

2-propan-2-ylbut-2-enal (PubChem CID 54145685) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is 2-propan-2-ylbut-2-enal.

Molecular Properties

Compound Name2-propan-2-ylbut-2-enal
PubChem CID54145685
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name2-propan-2-ylbut-2-enal
SMILESCC=C(C=O)C(C)C
InChIInChI=1S/C7H12O/c1-4-7(5-8)6(2)3/h4-6H,1-3H3
InChIKeyOEFHASHQBKCDRV-UHFFFAOYSA-N
XLogP1.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.79
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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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylbut-2-enal?
The IUPAC name of 2-propan-2-ylbut-2-enal (CID 54145685) is 2-propan-2-ylbut-2-enal.
What is the SMILES notation for 2-propan-2-ylbut-2-enal?
The canonical SMILES for 2-propan-2-ylbut-2-enal is CC=C(C=O)C(C)C.
What is the InChIKey of 2-propan-2-ylbut-2-enal?
The InChIKey is OEFHASHQBKCDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-4-7(5-8)6(2)3/h4-6H,1-3H3.
What are the key properties of 2-propan-2-ylbut-2-enal?
2-propan-2-ylbut-2-enal has a molecular weight of 112.17 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylbut-2-enal is sourced from PubChem (CID 54145685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).