7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde

C15H22O — CID 73187976

IUPAC7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde
SMILESCC1=CCCC(C=O)=CC2C(CC1)C2(C)C
InChIInChI=1S/C15H22O/c1-11-5-4-6-12(10-16)9-14-13(8-7-11)15(14,2)3/h5,9-10,13-14H,4,6-8H2,1-3H3
InChIKeyBLCUVJCHWZPQCX-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.90
Rot. Bonds1

About 7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde

7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde (PubChem CID 73187976) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde.

Molecular Properties

Compound Name7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde
PubChem CID73187976
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde
SMILESCC1=CCCC(C=O)=CC2C(CC1)C2(C)C
InChIInChI=1S/C15H22O/c1-11-5-4-6-12(10-16)9-14-13(8-7-11)15(14,2)3/h5,9-10,13-14H,4,6-8H2,1-3H3
InChIKeyBLCUVJCHWZPQCX-UHFFFAOYSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde?
The IUPAC name of 7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde (CID 73187976) is 7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde.
What is the SMILES notation for 7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde?
The canonical SMILES for 7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde is CC1=CCCC(C=O)=CC2C(CC1)C2(C)C.
What is the InChIKey of 7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde?
The InChIKey is BLCUVJCHWZPQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-11-5-4-6-12(10-16)9-14-13(8-7-11)15(14,2)3/h5,9-10,13-14H,4,6-8H2,1-3H3.
What are the key properties of 7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde?
7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde has a molecular weight of 218.34 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde is sourced from PubChem (CID 73187976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).