4-methyl-3-oxabicyclo[3.2.0]heptane-6-carbaldehyde

C8H12O2 — CID 86256624

IUPAC4-methyl-3-oxabicyclo[3.2.0]heptane-6-carbaldehyde
SMILESCC1OCC2CC(C=O)C21
InChIInChI=1S/C8H12O2/c1-5-8-6(3-9)2-7(8)4-10-5/h3,5-8H,2,4H2,1H3
InChIKeyWDSTVVMXAAFJFZ-UHFFFAOYSA-N
MW140.18 g/mol
LogP0.86
Rot. Bonds1

About 4-methyl-3-oxabicyclo[3.2.0]heptane-6-carbaldehyde

4-methyl-3-oxabicyclo[3.2.0]heptane-6-carbaldehyde (PubChem CID 86256624) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 4-methyl-3-oxabicyclo[3.2.0]heptane-6-carbaldehyde.

Molecular Properties

Compound Name4-methyl-3-oxabicyclo[3.2.0]heptane-6-carbaldehyde
PubChem CID86256624
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name4-methyl-3-oxabicyclo[3.2.0]heptane-6-carbaldehyde
SMILESCC1OCC2CC(C=O)C21
InChIInChI=1S/C8H12O2/c1-5-8-6(3-9)2-7(8)4-10-5/h3,5-8H,2,4H2,1H3
InChIKeyWDSTVVMXAAFJFZ-UHFFFAOYSA-N
XLogP0.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-methyloxolane-3-carbaldehyde
CID 92908099
(2R,3S)-2-methyloxolane-3-carbaldehyde
CID 12560931
(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-dicarbaldehyde
CID 129267682
(1R,5R)-2,6-dimethyl-8-methylidene-3-oxabicyclo[3.3.1]nonane
CID 42648527
(4R,5R)-5-(hydroxyamino)bicyclo[2.2.1]heptane-2-carbaldehyde
CID 89086636
2,3-dimethylcyclobutane-1-carbaldehyde
CID 54074602
2-methyl-4-nitrosooxolane-3-carbaldehyde
CID 10240914
(2S,3S,5R)-5-methoxy-2-methyloxolane-3-carbaldehyde
CID 93496295
(1R,2R,3S,4S,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbaldehyde
CID 130969396
5-prop-1-en-2-ylbicyclo[2.2.1]heptane-2-carbaldehyde
CID 71327451
(2S,3S)-2,3-dimethyloxetane
CID 76764483
(2S,6R)-2,6,7-trimethyl-3-oxabicyclo[3.2.0]heptane
CID 130224432

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-oxabicyclo[3.2.0]heptane-6-carbaldehyde?
The IUPAC name of 4-methyl-3-oxabicyclo[3.2.0]heptane-6-carbaldehyde (CID 86256624) is 4-methyl-3-oxabicyclo[3.2.0]heptane-6-carbaldehyde.
What is the SMILES notation for 4-methyl-3-oxabicyclo[3.2.0]heptane-6-carbaldehyde?
The canonical SMILES for 4-methyl-3-oxabicyclo[3.2.0]heptane-6-carbaldehyde is CC1OCC2CC(C=O)C21.
What is the InChIKey of 4-methyl-3-oxabicyclo[3.2.0]heptane-6-carbaldehyde?
The InChIKey is WDSTVVMXAAFJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-5-8-6(3-9)2-7(8)4-10-5/h3,5-8H,2,4H2,1H3.
What are the key properties of 4-methyl-3-oxabicyclo[3.2.0]heptane-6-carbaldehyde?
4-methyl-3-oxabicyclo[3.2.0]heptane-6-carbaldehyde has a molecular weight of 140.18 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-oxabicyclo[3.2.0]heptane-6-carbaldehyde is sourced from PubChem (CID 86256624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).