3-[(1S,3R,6S)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]propanal

C12H18O — CID 23228573

IUPAC3-[(1S,3R,6S)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]propanal
SMILESCC12[C@H]3CC(C[C@@H]31)[C@@]2(C)CCC=O
InChIInChI=1S/C12H18O/c1-11(4-3-5-13)8-6-9-10(7-8)12(9,11)2/h5,8-10H,3-4,6-7H2,1-2H3/t8?,9-,10-,11+,12?/m0/s1
InChIKeyGBXFUOBZYUTFOP-IVVZJRQNSA-N
MW178.27 g/mol
LogP2.65
Rot. Bonds3

About 3-[(1S,3R,6S)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]propanal

3-[(1S,3R,6S)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]propanal (PubChem CID 23228573) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 3-[(1S,3R,6S)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]propanal.

Molecular Properties

Compound Name3-[(1S,3R,6S)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]propanal
PubChem CID23228573
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name3-[(1S,3R,6S)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]propanal
SMILESCC12[C@H]3CC(C[C@@H]31)[C@@]2(C)CCC=O
InChIInChI=1S/C12H18O/c1-11(4-3-5-13)8-6-9-10(7-8)12(9,11)2/h5,8-10H,3-4,6-7H2,1-2H3/t8?,9-,10-,11+,12?/m0/s1
InChIKeyGBXFUOBZYUTFOP-IVVZJRQNSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[(1S,3R,6S)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]propanal with MolForge

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Related Compounds

(6R,7R)-1,7-dimethyl-7-(4-methylpent-3-enyl)tricyclo[2.2.1.02,6]heptane
CID 56928116
(E)-5-[(3S)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methylpent-2-en-1-ol
CID 175773701
(2R,6S,7R)-7-(iodomethyl)-1,7-dimethyltricyclo[2.2.1.02,6]heptane
CID 97289307
3-[2-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)ethyl]-2,2-dimethyloxirane
CID 15433328
[(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] butanoate
CID 6437243
3-(1-methylcyclopropyl)propanal
CID 22421116
5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpentan-1-ol
CID 14345658
1,7-dimethyl-7-(4-methylpent-4-enyl)tricyclo[2.2.1.02,6]heptane
CID 57227275
CID 159051266
CID 159051266
[(1R,2S)-2-[2-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)ethyl]-1-methylcyclopropyl]methanol
CID 67159508
3-(1,4-dimethylcyclohexyl)propanal
CID 167495572
(2R,6S,7R)-1,7-dimethyl-7-(2-methylprop-1-enoxymethyl)tricyclo[2.2.1.02,6]heptane
CID 98125613

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R,6S)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]propanal?
The IUPAC name of 3-[(1S,3R,6S)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]propanal (CID 23228573) is 3-[(1S,3R,6S)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]propanal.
What is the SMILES notation for 3-[(1S,3R,6S)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]propanal?
The canonical SMILES for 3-[(1S,3R,6S)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]propanal is CC12[C@H]3CC(C[C@@H]31)[C@@]2(C)CCC=O.
What is the InChIKey of 3-[(1S,3R,6S)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]propanal?
The InChIKey is GBXFUOBZYUTFOP-IVVZJRQNSA-N. The full InChI is InChI=1S/C12H18O/c1-11(4-3-5-13)8-6-9-10(7-8)12(9,11)2/h5,8-10H,3-4,6-7H2,1-2H3/t8?,9-,10-,11+,12?/m0/s1.
What are the key properties of 3-[(1S,3R,6S)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]propanal?
3-[(1S,3R,6S)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]propanal has a molecular weight of 178.27 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R,6S)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]propanal is sourced from PubChem (CID 23228573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).