3-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal

C12H18O — CID 11137695

IUPAC3-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal
SMILESC=C1[C@@H]2CC[C@@H](C2)[C@@]1(C)CCC=O
InChIInChI=1S/C12H18O/c1-9-10-4-5-11(8-10)12(9,2)6-3-7-13/h7,10-11H,1,3-6,8H2,2H3/t10-,11+,12+/m1/s1
InChIKeyLWTMDKBJLLLBBC-WOPDTQHZSA-N
MW178.27 g/mol
LogP2.96
Rot. Bonds3

About 3-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal

3-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal (PubChem CID 11137695) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 3-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal.

Molecular Properties

Compound Name3-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal
PubChem CID11137695
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name3-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal
SMILESC=C1[C@@H]2CC[C@@H](C2)[C@@]1(C)CCC=O
InChIInChI=1S/C12H18O/c1-9-10-4-5-11(8-10)12(9,2)6-3-7-13/h7,10-11H,1,3-6,8H2,2H3/t10-,11+,12+/m1/s1
InChIKeyLWTMDKBJLLLBBC-WOPDTQHZSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.96
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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Related Compounds

5-Isopropenyl-cis-2-methylcyclopentane-1-carboxaldehyde, cis-
CID 62095
2-Methyl-5-(1-methylethenyl)cyclopentanecarboxaldehyde
CID 102684
6-Camphenone
CID 14088350
Norbicycloekasantalal
CID 85320720
(3,3-Dimethylbicyclo(2.2.1)hept-2-yl)acetaldehyde
CID 4605378
2-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]acetaldehyde
CID 14489314
Bicyclo[2.2.1]heptan-2-one, 5,5-dimethyl-3-methylene-(9CI)
CID 12115552
2-(2,2-Dimethyl-6-methylenecyclohexyl)-acetaldehyde
CID 10888286
5,5-Dimethyl-6-methylidenebicyclo(2.2.1)heptan-2-one
CID 185753
Zizanal
CID 527191
2-Dehydrolubimin
CID 91820330
rel-(1R,2R,5R)-2-Methyl-5-(1-methylethenyl)cyclopentanecarboxaldehyde
CID 12255959

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal?
The IUPAC name of 3-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal (CID 11137695) is 3-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal.
What is the SMILES notation for 3-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal?
The canonical SMILES for 3-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal is C=C1[C@@H]2CC[C@@H](C2)[C@@]1(C)CCC=O.
What is the InChIKey of 3-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal?
The InChIKey is LWTMDKBJLLLBBC-WOPDTQHZSA-N. The full InChI is InChI=1S/C12H18O/c1-9-10-4-5-11(8-10)12(9,2)6-3-7-13/h7,10-11H,1,3-6,8H2,2H3/t10-,11+,12+/m1/s1.
What are the key properties of 3-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal?
3-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal has a molecular weight of 178.27 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal is sourced from PubChem (CID 11137695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).