3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropanal;3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropan-1-ol;5-(3-chloro-2,2-dimethylpropyl)bicyclo[2.2.1]hept-2-ene;cyclopenta-1,3-diene;2,2-dimethylpent-4-enal

C48H75ClO3 — CID 157359258

IUPAC3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropanal;3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropan-1-ol;5-(3-chloro-2,2-dimethylpropyl)bicyclo[2.2.1]hept-2-ene;cyclopenta-1,3-diene;2,2-dimethylpent-4-enal
SMILESC1=CCC=C1.C=CCC(C)(C)C=O.CC(C)(C=O)CC1CC2C=CC1C2.CC(C)(CCl)CC1CC2C=CC1C2.CC(C)(CO)CC1CC2C=CC1C2
InChIInChI=1S/C12H19Cl.C12H20O.C12H18O.C7H12O.C5H6/c3*1-12(2,8-13)7-11-6-9-3-4-10(11)5-9;1-4-5-7(2,3)6-8;1-2-4-5-3-1/h3-4,9-11H,5-8H2,1-2H3;3-4,9-11,13H,5-8H2,1-2H3;3-4,8-11H,5-7H2,1-2H3;4,6H,1,5H2,2-3H3;1-4H,5H2
InChIKeyBILFBACKXSRXIA-UHFFFAOYSA-N
MW735.58 g/mol
LogP12.56
Rot. Bonds12

About 3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropanal;3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropan-1-ol;5-(3-chloro-2,2-dimethylpropyl)bicyclo[2.2.1]hept-2-ene;cyclopenta-1,3-diene;2,2-dimethylpent-4-enal

3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropanal;3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropan-1-ol;5-(3-chloro-2,2-dimethylpropyl)bicyclo[2.2.1]hept-2-ene;cyclopenta-1,3-diene;2,2-dimethylpent-4-enal (PubChem CID 157359258) has the molecular formula C48H75ClO3 and a molecular weight of 735.58 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropanal;3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropan-1-ol;5-(3-chloro-2,2-dimethylpropyl)bicyclo[2.2.1]hept-2-ene;cyclopenta-1,3-diene;2,2-dimethylpent-4-enal.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropanal;3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropan-1-ol;5-(3-chloro-2,2-dimethylpropyl)bicyclo[2.2.1]hept-2-ene;cyclopenta-1,3-diene;2,2-dimethylpent-4-enal
PubChem CID157359258
Molecular FormulaC48H75ClO3
Molecular Weight735.58 g/mol
Exact Mass734.54
IUPAC Name3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropanal;3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropan-1-ol;5-(3-chloro-2,2-dimethylpropyl)bicyclo[2.2.1]hept-2-ene;cyclopenta-1,3-diene;2,2-dimethylpent-4-enal
SMILESC1=CCC=C1.C=CCC(C)(C)C=O.CC(C)(C=O)CC1CC2C=CC1C2.CC(C)(CCl)CC1CC2C=CC1C2.CC(C)(CO)CC1CC2C=CC1C2
InChIInChI=1S/C12H19Cl.C12H20O.C12H18O.C7H12O.C5H6/c3*1-12(2,8-13)7-11-6-9-3-4-10(11)5-9;1-4-5-7(2,3)6-8;1-2-4-5-3-1/h3-4,9-11H,5-8H2,1-2H3;3-4,9-11,13H,5-8H2,1-2H3;3-4,8-11H,5-7H2,1-2H3;4,6H,1,5H2,2-3H3;1-4H,5H2
InChIKeyBILFBACKXSRXIA-UHFFFAOYSA-N
XLogP12.56
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.58
LogP ≤ 512.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropanal;3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropan-1-ol;5-(3-chloro-2,2-dimethylpropyl)bicyclo[2.2.1]hept-2-ene;cyclopenta-1,3-diene;2,2-dimethylpent-4-enal?
The IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropanal;3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropan-1-ol;5-(3-chloro-2,2-dimethylpropyl)bicyclo[2.2.1]hept-2-ene;cyclopenta-1,3-diene;2,2-dimethylpent-4-enal (CID 157359258) is 3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropanal;3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropan-1-ol;5-(3-chloro-2,2-dimethylpropyl)bicyclo[2.2.1]hept-2-ene;cyclopenta-1,3-diene;2,2-dimethylpent-4-enal.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropanal;3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropan-1-ol;5-(3-chloro-2,2-dimethylpropyl)bicyclo[2.2.1]hept-2-ene;cyclopenta-1,3-diene;2,2-dimethylpent-4-enal?
The canonical SMILES for 3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropanal;3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropan-1-ol;5-(3-chloro-2,2-dimethylpropyl)bicyclo[2.2.1]hept-2-ene;cyclopenta-1,3-diene;2,2-dimethylpent-4-enal is C1=CCC=C1.C=CCC(C)(C)C=O.CC(C)(C=O)CC1CC2C=CC1C2.CC(C)(CCl)CC1CC2C=CC1C2.CC(C)(CO)CC1CC2C=CC1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropanal;3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropan-1-ol;5-(3-chloro-2,2-dimethylpropyl)bicyclo[2.2.1]hept-2-ene;cyclopenta-1,3-diene;2,2-dimethylpent-4-enal?
The InChIKey is BILFBACKXSRXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19Cl.C12H20O.C12H18O.C7H12O.C5H6/c3*1-12(2,8-13)7-11-6-9-3-4-10(11)5-9;1-4-5-7(2,3)6-8;1-2-4-5-3-1/h3-4,9-11H,5-8H2,1-2H3;3-4,9-11,13H,5-8H2,1-2H3;3-4,8-11H,5-7H2,1-2H3;4,6H,1,5H2,2-3H3;1-4H,5H2.
What are the key properties of 3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropanal;3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropan-1-ol;5-(3-chloro-2,2-dimethylpropyl)bicyclo[2.2.1]hept-2-ene;cyclopenta-1,3-diene;2,2-dimethylpent-4-enal?
3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropanal;3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropan-1-ol;5-(3-chloro-2,2-dimethylpropyl)bicyclo[2.2.1]hept-2-ene;cyclopenta-1,3-diene;2,2-dimethylpent-4-enal has a molecular weight of 735.58 g/mol, XLogP of 12.56, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropanal;3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropan-1-ol;5-(3-chloro-2,2-dimethylpropyl)bicyclo[2.2.1]hept-2-ene;cyclopenta-1,3-diene;2,2-dimethylpent-4-enal is sourced from PubChem (CID 157359258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).