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

C12H18O — CID 74020965

IUPAC3-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)propanal
SMILESCC1(CCC=O)C2CC3C(C2)C31C
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
InChIKeyGBXFUOBZYUTFOP-UHFFFAOYSA-N
MW178.27 g/mol
LogP2.65
Rot. Bonds3

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

3-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)propanal (PubChem CID 74020965) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 3-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)propanal.

Molecular Properties

Compound Name3-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)propanal
PubChem CID74020965
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name3-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)propanal
SMILESCC1(CCC=O)C2CC3C(C2)C31C
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
InChIKeyGBXFUOBZYUTFOP-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)propanal?
The IUPAC name of 3-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)propanal (CID 74020965) is 3-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)propanal.
What is the SMILES notation for 3-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)propanal?
The canonical SMILES for 3-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)propanal is CC1(CCC=O)C2CC3C(C2)C31C.
What is the InChIKey of 3-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)propanal?
The InChIKey is GBXFUOBZYUTFOP-UHFFFAOYSA-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.
What are the key properties of 3-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)propanal?
3-(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-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)propanal is sourced from PubChem (CID 74020965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).