1-[(1R,2R,3S,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]pentan-1-one

C14H20O2 — CID 10513132

IUPAC1-[(1R,2R,3S,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]pentan-1-one
SMILESCCCCC(=O)[C@H]1[C@@H](C(C)=O)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C14H20O2/c1-3-4-5-12(16)14-11-7-6-10(8-11)13(14)9(2)15/h6-7,10-11,13-14H,3-5,8H2,1-2H3/t10-,11+,13+,14+/m1/s1
InChIKeyOLXBZBWWWONIDK-XWUBHJNHSA-N
MW220.31 g/mol
LogP2.77
Rot. Bonds5

About 1-[(1R,2R,3S,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]pentan-1-one

1-[(1R,2R,3S,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]pentan-1-one (PubChem CID 10513132) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 1-[(1R,2R,3S,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]pentan-1-one.

Molecular Properties

Compound Name1-[(1R,2R,3S,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]pentan-1-one
PubChem CID10513132
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name1-[(1R,2R,3S,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]pentan-1-one
SMILESCCCCC(=O)[C@H]1[C@@H](C(C)=O)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C14H20O2/c1-3-4-5-12(16)14-11-7-6-10(8-11)13(14)9(2)15/h6-7,10-11,13-14H,3-5,8H2,1-2H3/t10-,11+,13+,14+/m1/s1
InChIKeyOLXBZBWWWONIDK-XWUBHJNHSA-N
XLogP2.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,3S,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]pentan-1-one?
The IUPAC name of 1-[(1R,2R,3S,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]pentan-1-one (CID 10513132) is 1-[(1R,2R,3S,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]pentan-1-one.
What is the SMILES notation for 1-[(1R,2R,3S,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]pentan-1-one?
The canonical SMILES for 1-[(1R,2R,3S,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]pentan-1-one is CCCCC(=O)[C@H]1[C@@H](C(C)=O)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of 1-[(1R,2R,3S,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]pentan-1-one?
The InChIKey is OLXBZBWWWONIDK-XWUBHJNHSA-N. The full InChI is InChI=1S/C14H20O2/c1-3-4-5-12(16)14-11-7-6-10(8-11)13(14)9(2)15/h6-7,10-11,13-14H,3-5,8H2,1-2H3/t10-,11+,13+,14+/m1/s1.
What are the key properties of 1-[(1R,2R,3S,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]pentan-1-one?
1-[(1R,2R,3S,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]pentan-1-one has a molecular weight of 220.31 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,3S,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]pentan-1-one is sourced from PubChem (CID 10513132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).