(3R)-3-but-3-enyl-7-ethenyl-3,5-dimethylbicyclo[2.2.2]oct-5-en-2-one

C16H22O — CID 135022639

IUPAC(3R)-3-but-3-enyl-7-ethenyl-3,5-dimethylbicyclo[2.2.2]oct-5-en-2-one
SMILESC=CCC[C@@]1(C)C(=O)C2C=C(C)C1CC2C=C
InChIInChI=1S/C16H22O/c1-5-7-8-16(4)14-10-12(6-2)13(15(16)17)9-11(14)3/h5-6,9,12-14H,1-2,7-8,10H2,3-4H3/t12?,13?,14?,16-/m1/s1
InChIKeyAFMKBEPXDKGVRY-RWJFHBPKSA-N
MW230.35 g/mol
LogP3.93
Rot. Bonds4

About (3R)-3-but-3-enyl-7-ethenyl-3,5-dimethylbicyclo[2.2.2]oct-5-en-2-one

(3R)-3-but-3-enyl-7-ethenyl-3,5-dimethylbicyclo[2.2.2]oct-5-en-2-one (PubChem CID 135022639) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is (3R)-3-but-3-enyl-7-ethenyl-3,5-dimethylbicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(3R)-3-but-3-enyl-7-ethenyl-3,5-dimethylbicyclo[2.2.2]oct-5-en-2-one
PubChem CID135022639
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name(3R)-3-but-3-enyl-7-ethenyl-3,5-dimethylbicyclo[2.2.2]oct-5-en-2-one
SMILESC=CCC[C@@]1(C)C(=O)C2C=C(C)C1CC2C=C
InChIInChI=1S/C16H22O/c1-5-7-8-16(4)14-10-12(6-2)13(15(16)17)9-11(14)3/h5-6,9,12-14H,1-2,7-8,10H2,3-4H3/t12?,13?,14?,16-/m1/s1
InChIKeyAFMKBEPXDKGVRY-RWJFHBPKSA-N
XLogP3.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (3R)-3-but-3-enyl-7-ethenyl-3,5-dimethylbicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (3R)-3-but-3-enyl-7-ethenyl-3,5-dimethylbicyclo[2.2.2]oct-5-en-2-one (CID 135022639) is (3R)-3-but-3-enyl-7-ethenyl-3,5-dimethylbicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (3R)-3-but-3-enyl-7-ethenyl-3,5-dimethylbicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (3R)-3-but-3-enyl-7-ethenyl-3,5-dimethylbicyclo[2.2.2]oct-5-en-2-one is C=CCC[C@@]1(C)C(=O)C2C=C(C)C1CC2C=C.
What is the InChIKey of (3R)-3-but-3-enyl-7-ethenyl-3,5-dimethylbicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is AFMKBEPXDKGVRY-RWJFHBPKSA-N. The full InChI is InChI=1S/C16H22O/c1-5-7-8-16(4)14-10-12(6-2)13(15(16)17)9-11(14)3/h5-6,9,12-14H,1-2,7-8,10H2,3-4H3/t12?,13?,14?,16-/m1/s1.
What are the key properties of (3R)-3-but-3-enyl-7-ethenyl-3,5-dimethylbicyclo[2.2.2]oct-5-en-2-one?
(3R)-3-but-3-enyl-7-ethenyl-3,5-dimethylbicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 230.35 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-but-3-enyl-7-ethenyl-3,5-dimethylbicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 135022639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).