2-(1-acetylborinan-4-yl)acetaldehyde

C9H15BO2 — CID 142880765

IUPAC2-(1-acetylborinan-4-yl)acetaldehyde
SMILESCC(=O)B1CCC(CC=O)CC1
InChIInChI=1S/C9H15BO2/c1-8(12)10-5-2-9(3-6-10)4-7-11/h7,9H,2-6H2,1H3
InChIKeyDQIWNPQKBDWLIL-UHFFFAOYSA-N
MW166.03 g/mol
LogP1.61
Rot. Bonds3

About 2-(1-acetylborinan-4-yl)acetaldehyde

2-(1-acetylborinan-4-yl)acetaldehyde (PubChem CID 142880765) has the molecular formula C9H15BO2 and a molecular weight of 166.03 g/mol. Its IUPAC name is 2-(1-acetylborinan-4-yl)acetaldehyde.

Molecular Properties

Compound Name2-(1-acetylborinan-4-yl)acetaldehyde
PubChem CID142880765
Molecular FormulaC9H15BO2
Molecular Weight166.03 g/mol
Exact Mass166.12
IUPAC Name2-(1-acetylborinan-4-yl)acetaldehyde
SMILESCC(=O)B1CCC(CC=O)CC1
InChIInChI=1S/C9H15BO2/c1-8(12)10-5-2-9(3-6-10)4-7-11/h7,9H,2-6H2,1H3
InChIKeyDQIWNPQKBDWLIL-UHFFFAOYSA-N
XLogP1.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.03
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-oxoethyl)cyclohexyl]acetamide
CID 59464618
2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetaldehyde
CID 89354999
2-(4-methyl-4-phosphanylcyclohexyl)acetaldehyde
CID 143745622
4-(2-oxoethyl)cyclohexane-1-carboxamide
CID 87477686
2-[4-(ethylaminomethyl)cyclohexyl]acetaldehyde
CID 87141647
2-[4-(tert-butylamino)cyclohexyl]acetaldehyde
CID 175732114
2-(oxan-4-yl)acetaldehyde;propane
CID 145213291
2-piperidin-4-ylacetaldehyde
CID 23401441
2-cyclopentylacetaldehyde;2-cyclopentylethanol
CID 158462189
[(2Z)-6-(2-oxoethyl)cyclooct-2-en-1-yl] acetate
CID 155421415
2-methylbutan-2-yl 4-(2-oxoethyl)piperidine-1-carboxylate
CID 169083447
2-cyclohexylacetaldehyde;rubidium(1+)
CID 59915756

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylborinan-4-yl)acetaldehyde?
The IUPAC name of 2-(1-acetylborinan-4-yl)acetaldehyde (CID 142880765) is 2-(1-acetylborinan-4-yl)acetaldehyde.
What is the SMILES notation for 2-(1-acetylborinan-4-yl)acetaldehyde?
The canonical SMILES for 2-(1-acetylborinan-4-yl)acetaldehyde is CC(=O)B1CCC(CC=O)CC1.
What is the InChIKey of 2-(1-acetylborinan-4-yl)acetaldehyde?
The InChIKey is DQIWNPQKBDWLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BO2/c1-8(12)10-5-2-9(3-6-10)4-7-11/h7,9H,2-6H2,1H3.
What are the key properties of 2-(1-acetylborinan-4-yl)acetaldehyde?
2-(1-acetylborinan-4-yl)acetaldehyde has a molecular weight of 166.03 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylborinan-4-yl)acetaldehyde is sourced from PubChem (CID 142880765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).