(1R,2E,6E,10S,11S)-3,7,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-11-carbaldehyde

C15H22O — CID 14109868

IUPAC(1R,2E,6E,10S,11S)-3,7,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-11-carbaldehyde
SMILESC/C1=C\[C@@H]2[C@H](CC/C(C)=C/CC1)[C@]2(C)C=O
InChIInChI=1S/C15H22O/c1-11-5-4-6-12(2)9-14-13(8-7-11)15(14,3)10-16/h5,9-10,13-14H,4,6-8H2,1-3H3/b11-5+,12-9+/t13-,14+,15-/m0/s1
InChIKeyPLERVCQIUZNKMR-HWEOPIBVSA-N
MW218.34 g/mol
LogP3.90
Rot. Bonds1

About (1R,2E,6E,10S,11S)-3,7,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-11-carbaldehyde

(1R,2E,6E,10S,11S)-3,7,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-11-carbaldehyde (PubChem CID 14109868) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (1R,2E,6E,10S,11S)-3,7,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-11-carbaldehyde.

Molecular Properties

Compound Name(1R,2E,6E,10S,11S)-3,7,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-11-carbaldehyde
PubChem CID14109868
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(1R,2E,6E,10S,11S)-3,7,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-11-carbaldehyde
SMILESC/C1=C\[C@@H]2[C@H](CC/C(C)=C/CC1)[C@]2(C)C=O
InChIInChI=1S/C15H22O/c1-11-5-4-6-12(2)9-14-13(8-7-11)15(14,3)10-16/h5,9-10,13-14H,4,6-8H2,1-3H3/b11-5+,12-9+/t13-,14+,15-/m0/s1
InChIKeyPLERVCQIUZNKMR-HWEOPIBVSA-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 (1R,2E,6E,10S,11S)-3,7,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-11-carbaldehyde?
The IUPAC name of (1R,2E,6E,10S,11S)-3,7,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-11-carbaldehyde (CID 14109868) is (1R,2E,6E,10S,11S)-3,7,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-11-carbaldehyde.
What is the SMILES notation for (1R,2E,6E,10S,11S)-3,7,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-11-carbaldehyde?
The canonical SMILES for (1R,2E,6E,10S,11S)-3,7,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-11-carbaldehyde is C/C1=C\[C@@H]2[C@H](CC/C(C)=C/CC1)[C@]2(C)C=O.
What is the InChIKey of (1R,2E,6E,10S,11S)-3,7,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-11-carbaldehyde?
The InChIKey is PLERVCQIUZNKMR-HWEOPIBVSA-N. The full InChI is InChI=1S/C15H22O/c1-11-5-4-6-12(2)9-14-13(8-7-11)15(14,3)10-16/h5,9-10,13-14H,4,6-8H2,1-3H3/b11-5+,12-9+/t13-,14+,15-/m0/s1.
What are the key properties of (1R,2E,6E,10S,11S)-3,7,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-11-carbaldehyde?
(1R,2E,6E,10S,11S)-3,7,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-11-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 (1R,2E,6E,10S,11S)-3,7,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-11-carbaldehyde is sourced from PubChem (CID 14109868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).