4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carbaldehyde

C11H16O — CID 121220530

IUPAC4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carbaldehyde
SMILESCC12C=C(C=O)C(CC1)C2(C)C
InChIInChI=1S/C11H16O/c1-10(2)9-4-5-11(10,3)6-8(9)7-12/h6-7,9H,4-5H2,1-3H3
InChIKeySAHWZQJNRLHBLZ-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.57
Rot. Bonds1

About 4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carbaldehyde

4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carbaldehyde (PubChem CID 121220530) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carbaldehyde.

Molecular Properties

Compound Name4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carbaldehyde
PubChem CID121220530
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carbaldehyde
SMILESCC12C=C(C=O)C(CC1)C2(C)C
InChIInChI=1S/C11H16O/c1-10(2)9-4-5-11(10,3)6-8(9)7-12/h6-7,9H,4-5H2,1-3H3
InChIKeySAHWZQJNRLHBLZ-UHFFFAOYSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carbaldehyde?
The IUPAC name of 4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carbaldehyde (CID 121220530) is 4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carbaldehyde.
What is the SMILES notation for 4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carbaldehyde?
The canonical SMILES for 4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carbaldehyde is CC12C=C(C=O)C(CC1)C2(C)C.
What is the InChIKey of 4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carbaldehyde?
The InChIKey is SAHWZQJNRLHBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-10(2)9-4-5-11(10,3)6-8(9)7-12/h6-7,9H,4-5H2,1-3H3.
What are the key properties of 4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carbaldehyde?
4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carbaldehyde has a molecular weight of 164.25 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carbaldehyde is sourced from PubChem (CID 121220530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).