3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2-methylpropanal

C13H22O — CID 142458496

IUPAC3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2-methylpropanal
SMILESCC(C=O)CC1CCC2CC1C2(C)C
InChIInChI=1S/C13H22O/c1-9(8-14)6-10-4-5-11-7-12(10)13(11,2)3/h8-12H,4-7H2,1-3H3
InChIKeyBCVZQACVIKNWLS-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.28
Rot. Bonds3

About 3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2-methylpropanal

3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2-methylpropanal (PubChem CID 142458496) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2-methylpropanal.

Molecular Properties

Compound Name3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2-methylpropanal
PubChem CID142458496
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2-methylpropanal
SMILESCC(C=O)CC1CCC2CC1C2(C)C
InChIInChI=1S/C13H22O/c1-9(8-14)6-10-4-5-11-7-12(10)13(11,2)3/h8-12H,4-7H2,1-3H3
InChIKeyBCVZQACVIKNWLS-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.28
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-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2-methylpropanal?
The IUPAC name of 3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2-methylpropanal (CID 142458496) is 3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2-methylpropanal.
What is the SMILES notation for 3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2-methylpropanal?
The canonical SMILES for 3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2-methylpropanal is CC(C=O)CC1CCC2CC1C2(C)C.
What is the InChIKey of 3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2-methylpropanal?
The InChIKey is BCVZQACVIKNWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-9(8-14)6-10-4-5-11-7-12(10)13(11,2)3/h8-12H,4-7H2,1-3H3.
What are the key properties of 3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2-methylpropanal?
3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2-methylpropanal has a molecular weight of 194.32 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2-methylpropanal is sourced from PubChem (CID 142458496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).