4-(2-bicyclo[2.2.1]heptanyloxy)butanal

C11H18O2 — CID 54143270

IUPAC4-(2-bicyclo[2.2.1]heptanyloxy)butanal
SMILESO=CCCCOC1CC2CCC1C2
InChIInChI=1S/C11H18O2/c12-5-1-2-6-13-11-8-9-3-4-10(11)7-9/h5,9-11H,1-4,6-8H2
InChIKeyOCORHSSUMLOFQV-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.17
Rot. Bonds5

About 4-(2-bicyclo[2.2.1]heptanyloxy)butanal

4-(2-bicyclo[2.2.1]heptanyloxy)butanal (PubChem CID 54143270) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanyloxy)butanal.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanyloxy)butanal
PubChem CID54143270
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name4-(2-bicyclo[2.2.1]heptanyloxy)butanal
SMILESO=CCCCOC1CC2CCC1C2
InChIInChI=1S/C11H18O2/c12-5-1-2-6-13-11-8-9-3-4-10(11)7-9/h5,9-11H,1-4,6-8H2
InChIKeyOCORHSSUMLOFQV-UHFFFAOYSA-N
XLogP2.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

16-(2-bicyclo[2.2.1]heptanyloxy)-7,7-dimethylhexadecanal
CID 91486739
14-(2-bicyclo[2.2.1]heptanyloxy)-7,7-dichlorotetradecanal
CID 91476030
2-hexoxybicyclo[2.2.1]heptane
CID 56615606
2-(2-methoxyethoxy)bicyclo[2.2.1]heptane
CID 12652893
(1S,2S,4R)-2-prop-2-enoxybicyclo[2.2.1]heptane
CID 102261355
CID 154594551
CID 154594551
[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl] formate
CID 98108160
1-(2-bicyclo[2.2.1]heptanyloxy)propan-2-ol
CID 73302120
2-(2-bicyclo[2.2.1]heptanyloxy)bicyclo[2.2.1]heptane
CID 22404545
(2R,3R,4R,5S)-1-[6-(2-bicyclo[2.2.1]heptanyloxy)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 53326038
2-ethoxybicyclo[2.2.2]octane
CID 13239318
6-cyclopentyloxyhexanal
CID 129416066

Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]heptanyloxy)butanal?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanyloxy)butanal (CID 54143270) is 4-(2-bicyclo[2.2.1]heptanyloxy)butanal.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanyloxy)butanal?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanyloxy)butanal is O=CCCCOC1CC2CCC1C2.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanyloxy)butanal?
The InChIKey is OCORHSSUMLOFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c12-5-1-2-6-13-11-8-9-3-4-10(11)7-9/h5,9-11H,1-4,6-8H2.
What are the key properties of 4-(2-bicyclo[2.2.1]heptanyloxy)butanal?
4-(2-bicyclo[2.2.1]heptanyloxy)butanal has a molecular weight of 182.26 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]heptanyloxy)butanal is sourced from PubChem (CID 54143270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).