4-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-ethylbut-2-enal

C15H24O — CID 53426219

IUPAC4-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-ethylbut-2-enal
SMILESCCC(C=O)=CCC1C2CCC(C2)C1(C)C
InChIInChI=1S/C15H24O/c1-4-11(10-16)5-8-14-12-6-7-13(9-12)15(14,2)3/h5,10,12-14H,4,6-9H2,1-3H3
InChIKeySVZGJXGCGUNXMO-UHFFFAOYSA-N
MW220.36 g/mol
LogP3.98
Rot. Bonds4

About 4-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-ethylbut-2-enal

4-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-ethylbut-2-enal (PubChem CID 53426219) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is 4-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-ethylbut-2-enal.

Molecular Properties

Compound Name4-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-ethylbut-2-enal
PubChem CID53426219
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name4-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-ethylbut-2-enal
SMILESCCC(C=O)=CCC1C2CCC(C2)C1(C)C
InChIInChI=1S/C15H24O/c1-4-11(10-16)5-8-14-12-6-7-13(9-12)15(14,2)3/h5,10,12-14H,4,6-9H2,1-3H3
InChIKeySVZGJXGCGUNXMO-UHFFFAOYSA-N
XLogP3.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-ethylbut-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-ethylbut-2-enal?
The IUPAC name of 4-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-ethylbut-2-enal (CID 53426219) is 4-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-ethylbut-2-enal.
What is the SMILES notation for 4-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-ethylbut-2-enal?
The canonical SMILES for 4-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-ethylbut-2-enal is CCC(C=O)=CCC1C2CCC(C2)C1(C)C.
What is the InChIKey of 4-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-ethylbut-2-enal?
The InChIKey is SVZGJXGCGUNXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O/c1-4-11(10-16)5-8-14-12-6-7-13(9-12)15(14,2)3/h5,10,12-14H,4,6-9H2,1-3H3.
What are the key properties of 4-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-ethylbut-2-enal?
4-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-ethylbut-2-enal has a molecular weight of 220.36 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-ethylbut-2-enal is sourced from PubChem (CID 53426219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).