(1S,7R)-8,8-dimethylbicyclo[5.1.0]octa-2,4-diene-3-carbaldehyde

C11H14O — CID 162404722

IUPAC(1S,7R)-8,8-dimethylbicyclo[5.1.0]octa-2,4-diene-3-carbaldehyde
SMILESCC1(C)[C@@H]2CC=CC(C=O)=C[C@@H]21
InChIInChI=1S/C11H14O/c1-11(2)9-5-3-4-8(7-12)6-10(9)11/h3-4,6-7,9-10H,5H2,1-2H3/t9-,10+/m1/s1
InChIKeyNPSKVFAIWMIPGU-ZJUUUORDSA-N
MW162.23 g/mol
LogP2.34
Rot. Bonds1

About (1S,7R)-8,8-dimethylbicyclo[5.1.0]octa-2,4-diene-3-carbaldehyde

(1S,7R)-8,8-dimethylbicyclo[5.1.0]octa-2,4-diene-3-carbaldehyde (PubChem CID 162404722) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is (1S,7R)-8,8-dimethylbicyclo[5.1.0]octa-2,4-diene-3-carbaldehyde.

Molecular Properties

Compound Name(1S,7R)-8,8-dimethylbicyclo[5.1.0]octa-2,4-diene-3-carbaldehyde
PubChem CID162404722
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name(1S,7R)-8,8-dimethylbicyclo[5.1.0]octa-2,4-diene-3-carbaldehyde
SMILESCC1(C)[C@@H]2CC=CC(C=O)=C[C@@H]21
InChIInChI=1S/C11H14O/c1-11(2)9-5-3-4-8(7-12)6-10(9)11/h3-4,6-7,9-10H,5H2,1-2H3/t9-,10+/m1/s1
InChIKeyNPSKVFAIWMIPGU-ZJUUUORDSA-N
XLogP2.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 52.34
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 (1S,7R)-8,8-dimethylbicyclo[5.1.0]octa-2,4-diene-3-carbaldehyde?
The IUPAC name of (1S,7R)-8,8-dimethylbicyclo[5.1.0]octa-2,4-diene-3-carbaldehyde (CID 162404722) is (1S,7R)-8,8-dimethylbicyclo[5.1.0]octa-2,4-diene-3-carbaldehyde.
What is the SMILES notation for (1S,7R)-8,8-dimethylbicyclo[5.1.0]octa-2,4-diene-3-carbaldehyde?
The canonical SMILES for (1S,7R)-8,8-dimethylbicyclo[5.1.0]octa-2,4-diene-3-carbaldehyde is CC1(C)[C@@H]2CC=CC(C=O)=C[C@@H]21.
What is the InChIKey of (1S,7R)-8,8-dimethylbicyclo[5.1.0]octa-2,4-diene-3-carbaldehyde?
The InChIKey is NPSKVFAIWMIPGU-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H14O/c1-11(2)9-5-3-4-8(7-12)6-10(9)11/h3-4,6-7,9-10H,5H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of (1S,7R)-8,8-dimethylbicyclo[5.1.0]octa-2,4-diene-3-carbaldehyde?
(1S,7R)-8,8-dimethylbicyclo[5.1.0]octa-2,4-diene-3-carbaldehyde has a molecular weight of 162.23 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-8,8-dimethylbicyclo[5.1.0]octa-2,4-diene-3-carbaldehyde is sourced from PubChem (CID 162404722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).