3-(2,2-dimethyl-5-oxocyclopent-3-en-1-yl)propanal

C10H14O2 — CID 14950194

IUPAC3-(2,2-dimethyl-5-oxocyclopent-3-en-1-yl)propanal
SMILESCC1(C)C=CC(=O)C1CCC=O
InChIInChI=1S/C10H14O2/c1-10(2)6-5-9(12)8(10)4-3-7-11/h5-8H,3-4H2,1-2H3
InChIKeyHTJKAXPHXHFSLL-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.75
Rot. Bonds3

About 3-(2,2-dimethyl-5-oxocyclopent-3-en-1-yl)propanal

3-(2,2-dimethyl-5-oxocyclopent-3-en-1-yl)propanal (PubChem CID 14950194) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-(2,2-dimethyl-5-oxocyclopent-3-en-1-yl)propanal.

Molecular Properties

Compound Name3-(2,2-dimethyl-5-oxocyclopent-3-en-1-yl)propanal
PubChem CID14950194
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name3-(2,2-dimethyl-5-oxocyclopent-3-en-1-yl)propanal
SMILESCC1(C)C=CC(=O)C1CCC=O
InChIInChI=1S/C10H14O2/c1-10(2)6-5-9(12)8(10)4-3-7-11/h5-8H,3-4H2,1-2H3
InChIKeyHTJKAXPHXHFSLL-UHFFFAOYSA-N
XLogP1.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(2,2-dimethyl-5-oxocyclopent-3-en-1-yl)-dimethylsulfanium
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4,4-dimethyl-4a,5,8,8a-tetrahydronaphthalen-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-5-oxocyclopent-3-en-1-yl)propanal?
The IUPAC name of 3-(2,2-dimethyl-5-oxocyclopent-3-en-1-yl)propanal (CID 14950194) is 3-(2,2-dimethyl-5-oxocyclopent-3-en-1-yl)propanal.
What is the SMILES notation for 3-(2,2-dimethyl-5-oxocyclopent-3-en-1-yl)propanal?
The canonical SMILES for 3-(2,2-dimethyl-5-oxocyclopent-3-en-1-yl)propanal is CC1(C)C=CC(=O)C1CCC=O.
What is the InChIKey of 3-(2,2-dimethyl-5-oxocyclopent-3-en-1-yl)propanal?
The InChIKey is HTJKAXPHXHFSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-10(2)6-5-9(12)8(10)4-3-7-11/h5-8H,3-4H2,1-2H3.
What are the key properties of 3-(2,2-dimethyl-5-oxocyclopent-3-en-1-yl)propanal?
3-(2,2-dimethyl-5-oxocyclopent-3-en-1-yl)propanal has a molecular weight of 166.22 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-5-oxocyclopent-3-en-1-yl)propanal is sourced from PubChem (CID 14950194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).