2-[(1R)-2,2-dimethyl-3-(2-oxobutyl)cyclopent-3-en-1-yl]acetaldehyde

C13H20O2 — CID 15463303

IUPAC2-[(1R)-2,2-dimethyl-3-(2-oxobutyl)cyclopent-3-en-1-yl]acetaldehyde
SMILESCCC(=O)CC1=CC[C@H](CC=O)C1(C)C
InChIInChI=1S/C13H20O2/c1-4-12(15)9-11-6-5-10(7-8-14)13(11,2)3/h6,8,10H,4-5,7,9H2,1-3H3/t10-/m1/s1
InChIKeyMREHWYNDUQXJJF-SNVBAGLBSA-N
MW208.30 g/mol
LogP2.92
Rot. Bonds5

About 2-[(1R)-2,2-dimethyl-3-(2-oxobutyl)cyclopent-3-en-1-yl]acetaldehyde

2-[(1R)-2,2-dimethyl-3-(2-oxobutyl)cyclopent-3-en-1-yl]acetaldehyde (PubChem CID 15463303) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-[(1R)-2,2-dimethyl-3-(2-oxobutyl)cyclopent-3-en-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R)-2,2-dimethyl-3-(2-oxobutyl)cyclopent-3-en-1-yl]acetaldehyde
PubChem CID15463303
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2-[(1R)-2,2-dimethyl-3-(2-oxobutyl)cyclopent-3-en-1-yl]acetaldehyde
SMILESCCC(=O)CC1=CC[C@H](CC=O)C1(C)C
InChIInChI=1S/C13H20O2/c1-4-12(15)9-11-6-5-10(7-8-14)13(11,2)3/h6,8,10H,4-5,7,9H2,1-3H3/t10-/m1/s1
InChIKeyMREHWYNDUQXJJF-SNVBAGLBSA-N
XLogP2.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(1R)-2,2-dimethyl-3-(2-oxobutyl)cyclopent-3-en-1-yl]acetaldehyde?
The IUPAC name of 2-[(1R)-2,2-dimethyl-3-(2-oxobutyl)cyclopent-3-en-1-yl]acetaldehyde (CID 15463303) is 2-[(1R)-2,2-dimethyl-3-(2-oxobutyl)cyclopent-3-en-1-yl]acetaldehyde.
What is the SMILES notation for 2-[(1R)-2,2-dimethyl-3-(2-oxobutyl)cyclopent-3-en-1-yl]acetaldehyde?
The canonical SMILES for 2-[(1R)-2,2-dimethyl-3-(2-oxobutyl)cyclopent-3-en-1-yl]acetaldehyde is CCC(=O)CC1=CC[C@H](CC=O)C1(C)C.
What is the InChIKey of 2-[(1R)-2,2-dimethyl-3-(2-oxobutyl)cyclopent-3-en-1-yl]acetaldehyde?
The InChIKey is MREHWYNDUQXJJF-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H20O2/c1-4-12(15)9-11-6-5-10(7-8-14)13(11,2)3/h6,8,10H,4-5,7,9H2,1-3H3/t10-/m1/s1.
What are the key properties of 2-[(1R)-2,2-dimethyl-3-(2-oxobutyl)cyclopent-3-en-1-yl]acetaldehyde?
2-[(1R)-2,2-dimethyl-3-(2-oxobutyl)cyclopent-3-en-1-yl]acetaldehyde has a molecular weight of 208.30 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2,2-dimethyl-3-(2-oxobutyl)cyclopent-3-en-1-yl]acetaldehyde is sourced from PubChem (CID 15463303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).