2-methyl-4-(1,2,2-trimethylcyclopentyl)but-2-enal

C13H22O — CID 140878858

IUPAC2-methyl-4-(1,2,2-trimethylcyclopentyl)but-2-enal
SMILESCC(C=O)=CCC1(C)CCCC1(C)C
InChIInChI=1S/C13H22O/c1-11(10-14)6-9-13(4)8-5-7-12(13,2)3/h6,10H,5,7-9H2,1-4H3
InChIKeyUERTXKXYDXSDEA-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.74
Rot. Bonds3

About 2-methyl-4-(1,2,2-trimethylcyclopentyl)but-2-enal

2-methyl-4-(1,2,2-trimethylcyclopentyl)but-2-enal (PubChem CID 140878858) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 2-methyl-4-(1,2,2-trimethylcyclopentyl)but-2-enal.

Molecular Properties

Compound Name2-methyl-4-(1,2,2-trimethylcyclopentyl)but-2-enal
PubChem CID140878858
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name2-methyl-4-(1,2,2-trimethylcyclopentyl)but-2-enal
SMILESCC(C=O)=CCC1(C)CCCC1(C)C
InChIInChI=1S/C13H22O/c1-11(10-14)6-9-13(4)8-5-7-12(13,2)3/h6,10H,5,7-9H2,1-4H3
InChIKeyUERTXKXYDXSDEA-UHFFFAOYSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.74
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-methyl-4-(1,2,2-trimethylcyclopentyl)but-2-enal?
The IUPAC name of 2-methyl-4-(1,2,2-trimethylcyclopentyl)but-2-enal (CID 140878858) is 2-methyl-4-(1,2,2-trimethylcyclopentyl)but-2-enal.
What is the SMILES notation for 2-methyl-4-(1,2,2-trimethylcyclopentyl)but-2-enal?
The canonical SMILES for 2-methyl-4-(1,2,2-trimethylcyclopentyl)but-2-enal is CC(C=O)=CCC1(C)CCCC1(C)C.
What is the InChIKey of 2-methyl-4-(1,2,2-trimethylcyclopentyl)but-2-enal?
The InChIKey is UERTXKXYDXSDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-11(10-14)6-9-13(4)8-5-7-12(13,2)3/h6,10H,5,7-9H2,1-4H3.
What are the key properties of 2-methyl-4-(1,2,2-trimethylcyclopentyl)but-2-enal?
2-methyl-4-(1,2,2-trimethylcyclopentyl)but-2-enal has a molecular weight of 194.32 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1,2,2-trimethylcyclopentyl)but-2-enal is sourced from PubChem (CID 140878858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).