2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanal

C12H20O — CID 22914140

IUPAC2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanal
SMILESCC(C=O)C1C2CCC(C2)C1(C)C
InChIInChI=1S/C12H20O/c1-8(7-13)11-9-4-5-10(6-9)12(11,2)3/h7-11H,4-6H2,1-3H3
InChIKeyXIOXEGAQLVRYCE-UHFFFAOYSA-N
MW180.29 g/mol
LogP2.89
Rot. Bonds2

About 2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanal

2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanal (PubChem CID 22914140) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanal.

Molecular Properties

Compound Name2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanal
PubChem CID22914140
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanal
SMILESCC(C=O)C1C2CCC(C2)C1(C)C
InChIInChI=1S/C12H20O/c1-8(7-13)11-9-4-5-10(6-9)12(11,2)3/h7-11H,4-6H2,1-3H3
InChIKeyXIOXEGAQLVRYCE-UHFFFAOYSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.89
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

1-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methylbut-3-en-1-ol
CID 70605401
[acetyloxy-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl] acetate
CID 14335936
(1S,3R,4R)-2,2,3-trimethylbicyclo[2.2.1]heptane
CID 14744268
(1R,2R,4S)-3,3-dimethylbicyclo[2.2.1]heptan-2-amine;hydrochloride
CID 164833462
(2S)-N-tert-butyl-2-[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]butan-1-imine
CID 95241869
(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl formate
CID 131856690
3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2-methylpropanal
CID 142458496
2-(3-ethyl-2,2-dimethylcyclopropyl)propanal
CID 89087106
(1S,2R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;sulfane
CID 157194003
3-[1-chloro-5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentyl]-2,2-dimethylbicyclo[2.2.1]heptane
CID 173445748
2,2-dimethyl-3-prop-1-enylbicyclo[2.2.1]heptane
CID 73188469
1-[(1S,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
CID 98051573

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanal?
The IUPAC name of 2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanal (CID 22914140) is 2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanal.
What is the SMILES notation for 2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanal?
The canonical SMILES for 2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanal is CC(C=O)C1C2CCC(C2)C1(C)C.
What is the InChIKey of 2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanal?
The InChIKey is XIOXEGAQLVRYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-8(7-13)11-9-4-5-10(6-9)12(11,2)3/h7-11H,4-6H2,1-3H3.
What are the key properties of 2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanal?
2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanal has a molecular weight of 180.29 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanal is sourced from PubChem (CID 22914140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).