3-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)propanal

C13H22O — CID 177223499

IUPAC3-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)propanal
SMILESCC1(CCC=O)CCC2CC1C2(C)C
InChIInChI=1S/C13H22O/c1-12(2)10-5-7-13(3,6-4-8-14)11(12)9-10/h8,10-11H,4-7,9H2,1-3H3
InChIKeyRSNUDIZJVCMXJT-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.43
Rot. Bonds3

About 3-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)propanal

3-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)propanal (PubChem CID 177223499) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 3-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)propanal.

Molecular Properties

Compound Name3-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)propanal
PubChem CID177223499
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name3-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)propanal
SMILESCC1(CCC=O)CCC2CC1C2(C)C
InChIInChI=1S/C13H22O/c1-12(2)10-5-7-13(3,6-4-8-14)11(12)9-10/h8,10-11H,4-7,9H2,1-3H3
InChIKeyRSNUDIZJVCMXJT-UHFFFAOYSA-N
XLogP3.43
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 ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6,6-trimethyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane
CID 23528933
(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 51004058
(1S,2R)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 91871275
CID 101109810
CID 101109810
2-(2-hydroxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-ol
CID 130151891
3-(1-methylcyclopropyl)propanal
CID 22421116
3-(1,4-dimethylcyclohexyl)propanal
CID 167495572
3-[(1S,3R,6S)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]propanal
CID 23228573
(1S,5R)-2-tert-butyl-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 59952678
(1R,2R,5S)-2-butyl-6,6-dimethylbicyclo[3.1.1]heptan-2-amine
CID 129102229
N,N'-bis[(1S,1'S,2S,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-cyclopropane]-1'-yl]ethane-1,2-diimine
CID 102043048
1'-ethyl-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-cyclobutane]-1'-ol
CID 142311973

Frequently Asked Questions

What is the IUPAC name of 3-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)propanal?
The IUPAC name of 3-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)propanal (CID 177223499) is 3-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)propanal.
What is the SMILES notation for 3-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)propanal?
The canonical SMILES for 3-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)propanal is CC1(CCC=O)CCC2CC1C2(C)C.
What is the InChIKey of 3-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)propanal?
The InChIKey is RSNUDIZJVCMXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-12(2)10-5-7-13(3,6-4-8-14)11(12)9-10/h8,10-11H,4-7,9H2,1-3H3.
What are the key properties of 3-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)propanal?
3-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)propanal has a molecular weight of 194.32 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)propanal is sourced from PubChem (CID 177223499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).