2-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]acetaldehyde

C10H16O2 — CID 12600914

IUPAC2-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]acetaldehyde
SMILESCC(=O)[C@@H]1C[C@H](CC=O)C1(C)C
InChIInChI=1S/C10H16O2/c1-7(12)9-6-8(4-5-11)10(9,2)3/h5,8-9H,4,6H2,1-3H3/t8-,9-/m0/s1
InChIKeyGCHDWVBHKDJOKU-IUCAKERBSA-N
MW168.24 g/mol
LogP1.83
Rot. Bonds3

About 2-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]acetaldehyde

2-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]acetaldehyde (PubChem CID 12600914) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]acetaldehyde
PubChem CID12600914
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]acetaldehyde
SMILESCC(=O)[C@@H]1C[C@H](CC=O)C1(C)C
InChIInChI=1S/C10H16O2/c1-7(12)9-6-8(4-5-11)10(9,2)3/h5,8-9H,4,6H2,1-3H3/t8-,9-/m0/s1
InChIKeyGCHDWVBHKDJOKU-IUCAKERBSA-N
XLogP1.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]acetaldehyde?
The IUPAC name of 2-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]acetaldehyde (CID 12600914) is 2-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]acetaldehyde.
What is the SMILES notation for 2-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]acetaldehyde?
The canonical SMILES for 2-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]acetaldehyde is CC(=O)[C@@H]1C[C@H](CC=O)C1(C)C.
What is the InChIKey of 2-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]acetaldehyde?
The InChIKey is GCHDWVBHKDJOKU-IUCAKERBSA-N. The full InChI is InChI=1S/C10H16O2/c1-7(12)9-6-8(4-5-11)10(9,2)3/h5,8-9H,4,6H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of 2-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]acetaldehyde?
2-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]acetaldehyde has a molecular weight of 168.24 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]acetaldehyde is sourced from PubChem (CID 12600914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).