2-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde

C10H16O2 — CID 126997991

IUPAC2-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde
SMILESCC(C)C1(C=O)CC2CCC1O2
InChIInChI=1S/C10H16O2/c1-7(2)10(6-11)5-8-3-4-9(10)12-8/h6-9H,3-5H2,1-2H3
InChIKeyAVRQDRDQYPFROB-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.78
Rot. Bonds2

About 2-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde

2-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde (PubChem CID 126997991) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde.

Molecular Properties

Compound Name2-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde
PubChem CID126997991
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde
SMILESCC(C)C1(C=O)CC2CCC1O2
InChIInChI=1S/C10H16O2/c1-7(2)10(6-11)5-8-3-4-9(10)12-8/h6-9H,3-5H2,1-2H3
InChIKeyAVRQDRDQYPFROB-UHFFFAOYSA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde?
The IUPAC name of 2-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde (CID 126997991) is 2-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde.
What is the SMILES notation for 2-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde?
The canonical SMILES for 2-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde is CC(C)C1(C=O)CC2CCC1O2.
What is the InChIKey of 2-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde?
The InChIKey is AVRQDRDQYPFROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-7(2)10(6-11)5-8-3-4-9(10)12-8/h6-9H,3-5H2,1-2H3.
What are the key properties of 2-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde?
2-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde has a molecular weight of 168.24 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde is sourced from PubChem (CID 126997991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).