2-(4,4-dimethylcyclobut-2-en-1-yl)propanal

C9H14O — CID 130035312

IUPAC2-(4,4-dimethylcyclobut-2-en-1-yl)propanal
SMILESCC(C=O)C1C=CC1(C)C
InChIInChI=1S/C9H14O/c1-7(6-10)8-4-5-9(8,2)3/h4-8H,1-3H3
InChIKeyUHEXBNTZUNDMMF-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.03
Rot. Bonds2

About 2-(4,4-dimethylcyclobut-2-en-1-yl)propanal

2-(4,4-dimethylcyclobut-2-en-1-yl)propanal (PubChem CID 130035312) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 2-(4,4-dimethylcyclobut-2-en-1-yl)propanal.

Molecular Properties

Compound Name2-(4,4-dimethylcyclobut-2-en-1-yl)propanal
PubChem CID130035312
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name2-(4,4-dimethylcyclobut-2-en-1-yl)propanal
SMILESCC(C=O)C1C=CC1(C)C
InChIInChI=1S/C9H14O/c1-7(6-10)8-4-5-9(8,2)3/h4-8H,1-3H3
InChIKeyUHEXBNTZUNDMMF-UHFFFAOYSA-N
XLogP2.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylcyclobut-2-en-1-yl)propanal?
The IUPAC name of 2-(4,4-dimethylcyclobut-2-en-1-yl)propanal (CID 130035312) is 2-(4,4-dimethylcyclobut-2-en-1-yl)propanal.
What is the SMILES notation for 2-(4,4-dimethylcyclobut-2-en-1-yl)propanal?
The canonical SMILES for 2-(4,4-dimethylcyclobut-2-en-1-yl)propanal is CC(C=O)C1C=CC1(C)C.
What is the InChIKey of 2-(4,4-dimethylcyclobut-2-en-1-yl)propanal?
The InChIKey is UHEXBNTZUNDMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-7(6-10)8-4-5-9(8,2)3/h4-8H,1-3H3.
What are the key properties of 2-(4,4-dimethylcyclobut-2-en-1-yl)propanal?
2-(4,4-dimethylcyclobut-2-en-1-yl)propanal has a molecular weight of 138.21 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylcyclobut-2-en-1-yl)propanal is sourced from PubChem (CID 130035312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).