2-(oxolan-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde

C12H18O3 — CID 130690475

IUPAC2-(oxolan-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde
SMILESO=CC1(CC2CCCO2)CC2CCC1O2
InChIInChI=1S/C12H18O3/c13-8-12(6-9-2-1-5-14-9)7-10-3-4-11(12)15-10/h8-11H,1-7H2
InChIKeyRFWRUICUPNVMDN-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.69
Rot. Bonds3

About 2-(oxolan-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde

2-(oxolan-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde (PubChem CID 130690475) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-(oxolan-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde.

Molecular Properties

Compound Name2-(oxolan-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde
PubChem CID130690475
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-(oxolan-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde
SMILESO=CC1(CC2CCCO2)CC2CCC1O2
InChIInChI=1S/C12H18O3/c13-8-12(6-9-2-1-5-14-9)7-10-3-4-11(12)15-10/h8-11H,1-7H2
InChIKeyRFWRUICUPNVMDN-UHFFFAOYSA-N
XLogP1.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-but-2-ynyl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde
CID 130631979
2-cyclopropyl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde
CID 130704901
2-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde
CID 126997991
(Z)-5-(oxolan-2-yl)pent-3-enal
CID 117267682
1-(oxolan-2-ylmethyl)cyclohexan-1-ol
CID 65142760
[1-(oxolan-2-ylmethyl)cyclohexyl]methanol
CID 66024131
[1-(oxolan-2-ylmethyl)cyclooctyl]methanamine
CID 80603057
2,5-bis[1-(oxolan-2-yl)propan-2-yl]oxolane
CID 54185574
1-[(2R)-oxolan-2-yl]propan-2-one
CID 12812293
2-[(2S)-oxolan-2-yl]acetamide
CID 89422838
[(2R)-oxolan-2-yl]methanamine
CID 2734124
2-(oxetan-2-yl)acetaldehyde
CID 53346577

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde?
The IUPAC name of 2-(oxolan-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde (CID 130690475) is 2-(oxolan-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde.
What is the SMILES notation for 2-(oxolan-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde?
The canonical SMILES for 2-(oxolan-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde is O=CC1(CC2CCCO2)CC2CCC1O2.
What is the InChIKey of 2-(oxolan-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde?
The InChIKey is RFWRUICUPNVMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c13-8-12(6-9-2-1-5-14-9)7-10-3-4-11(12)15-10/h8-11H,1-7H2.
What are the key properties of 2-(oxolan-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde?
2-(oxolan-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde has a molecular weight of 210.27 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde is sourced from PubChem (CID 130690475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).