2-[2-oxo-3-(3-oxobutyl)cyclohexyl]acetaldehyde

C12H18O3 — CID 14262320

IUPAC2-[2-oxo-3-(3-oxobutyl)cyclohexyl]acetaldehyde
SMILESCC(=O)CCC1CCCC(CC=O)C1=O
InChIInChI=1S/C12H18O3/c1-9(14)5-6-10-3-2-4-11(7-8-13)12(10)15/h8,10-11H,2-7H2,1H3
InChIKeyVNDHQTWMOHZKRG-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.93
Rot. Bonds5

About 2-[2-oxo-3-(3-oxobutyl)cyclohexyl]acetaldehyde

2-[2-oxo-3-(3-oxobutyl)cyclohexyl]acetaldehyde (PubChem CID 14262320) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-[2-oxo-3-(3-oxobutyl)cyclohexyl]acetaldehyde.

Molecular Properties

Compound Name2-[2-oxo-3-(3-oxobutyl)cyclohexyl]acetaldehyde
PubChem CID14262320
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-[2-oxo-3-(3-oxobutyl)cyclohexyl]acetaldehyde
SMILESCC(=O)CCC1CCCC(CC=O)C1=O
InChIInChI=1S/C12H18O3/c1-9(14)5-6-10-3-2-4-11(7-8-13)12(10)15/h8,10-11H,2-7H2,1H3
InChIKeyVNDHQTWMOHZKRG-UHFFFAOYSA-N
XLogP1.93
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-oxo-3-(3-oxobutyl)cyclohexyl]acetaldehyde?
The IUPAC name of 2-[2-oxo-3-(3-oxobutyl)cyclohexyl]acetaldehyde (CID 14262320) is 2-[2-oxo-3-(3-oxobutyl)cyclohexyl]acetaldehyde.
What is the SMILES notation for 2-[2-oxo-3-(3-oxobutyl)cyclohexyl]acetaldehyde?
The canonical SMILES for 2-[2-oxo-3-(3-oxobutyl)cyclohexyl]acetaldehyde is CC(=O)CCC1CCCC(CC=O)C1=O.
What is the InChIKey of 2-[2-oxo-3-(3-oxobutyl)cyclohexyl]acetaldehyde?
The InChIKey is VNDHQTWMOHZKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-9(14)5-6-10-3-2-4-11(7-8-13)12(10)15/h8,10-11H,2-7H2,1H3.
What are the key properties of 2-[2-oxo-3-(3-oxobutyl)cyclohexyl]acetaldehyde?
2-[2-oxo-3-(3-oxobutyl)cyclohexyl]acetaldehyde has a molecular weight of 210.27 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-3-(3-oxobutyl)cyclohexyl]acetaldehyde is sourced from PubChem (CID 14262320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).