3,7,7-trimethylbicyclo[4.1.0]heptane-1-carbaldehyde

C11H18O — CID 23344662

IUPAC3,7,7-trimethylbicyclo[4.1.0]heptane-1-carbaldehyde
SMILESCC1CCC2C(C)(C)C2(C=O)C1
InChIInChI=1S/C11H18O/c1-8-4-5-9-10(2,3)11(9,6-8)7-12/h7-9H,4-6H2,1-3H3
InChIKeyKOHYIAJWPLZGSD-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.65
Rot. Bonds1

About 3,7,7-trimethylbicyclo[4.1.0]heptane-1-carbaldehyde

3,7,7-trimethylbicyclo[4.1.0]heptane-1-carbaldehyde (PubChem CID 23344662) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 3,7,7-trimethylbicyclo[4.1.0]heptane-1-carbaldehyde.

Molecular Properties

Compound Name3,7,7-trimethylbicyclo[4.1.0]heptane-1-carbaldehyde
PubChem CID23344662
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name3,7,7-trimethylbicyclo[4.1.0]heptane-1-carbaldehyde
SMILESCC1CCC2C(C)(C)C2(C=O)C1
InChIInChI=1S/C11H18O/c1-8-4-5-9-10(2,3)11(9,6-8)7-12/h7-9H,4-6H2,1-3H3
InChIKeyKOHYIAJWPLZGSD-UHFFFAOYSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.65
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 3,7,7-trimethylbicyclo[4.1.0]heptane-1-carbaldehyde?
The IUPAC name of 3,7,7-trimethylbicyclo[4.1.0]heptane-1-carbaldehyde (CID 23344662) is 3,7,7-trimethylbicyclo[4.1.0]heptane-1-carbaldehyde.
What is the SMILES notation for 3,7,7-trimethylbicyclo[4.1.0]heptane-1-carbaldehyde?
The canonical SMILES for 3,7,7-trimethylbicyclo[4.1.0]heptane-1-carbaldehyde is CC1CCC2C(C)(C)C2(C=O)C1.
What is the InChIKey of 3,7,7-trimethylbicyclo[4.1.0]heptane-1-carbaldehyde?
The InChIKey is KOHYIAJWPLZGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-8-4-5-9-10(2,3)11(9,6-8)7-12/h7-9H,4-6H2,1-3H3.
What are the key properties of 3,7,7-trimethylbicyclo[4.1.0]heptane-1-carbaldehyde?
3,7,7-trimethylbicyclo[4.1.0]heptane-1-carbaldehyde has a molecular weight of 166.26 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,7-trimethylbicyclo[4.1.0]heptane-1-carbaldehyde is sourced from PubChem (CID 23344662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).