(1S,5R)-4-[(E)-2-(4-chlorophenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one

C17H17ClO — CID 11043927

IUPAC(1S,5R)-4-[(E)-2-(4-chlorophenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
SMILESCC1(C)[C@@H]2C[C@H]1C(/C=C/c1ccc(Cl)cc1)=CC2=O
InChIInChI=1S/C17H17ClO/c1-17(2)14-10-15(17)16(19)9-12(14)6-3-11-4-7-13(18)8-5-11/h3-9,14-15H,10H2,1-2H3/b6-3+/t14-,15+/m0/s1
InChIKeyMYKLOAQFNQASCI-STJXIEADSA-N
MW272.78 g/mol
LogP4.52
Rot. Bonds2

About (1S,5R)-4-[(E)-2-(4-chlorophenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one

(1S,5R)-4-[(E)-2-(4-chlorophenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one (PubChem CID 11043927) has the molecular formula C17H17ClO and a molecular weight of 272.78 g/mol. Its IUPAC name is (1S,5R)-4-[(E)-2-(4-chlorophenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one.

Molecular Properties

Compound Name(1S,5R)-4-[(E)-2-(4-chlorophenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
PubChem CID11043927
Molecular FormulaC17H17ClO
Molecular Weight272.78 g/mol
Exact Mass272.10
IUPAC Name(1S,5R)-4-[(E)-2-(4-chlorophenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
SMILESCC1(C)[C@@H]2C[C@H]1C(/C=C/c1ccc(Cl)cc1)=CC2=O
InChIInChI=1S/C17H17ClO/c1-17(2)14-10-15(17)16(19)9-12(14)6-3-11-4-7-13(18)8-5-11/h3-9,14-15H,10H2,1-2H3/b6-3+/t14-,15+/m0/s1
InChIKeyMYKLOAQFNQASCI-STJXIEADSA-N
XLogP4.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-4-[(E)-2-(4-chlorophenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one?
The IUPAC name of (1S,5R)-4-[(E)-2-(4-chlorophenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one (CID 11043927) is (1S,5R)-4-[(E)-2-(4-chlorophenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one.
What is the SMILES notation for (1S,5R)-4-[(E)-2-(4-chlorophenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one?
The canonical SMILES for (1S,5R)-4-[(E)-2-(4-chlorophenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one is CC1(C)[C@@H]2C[C@H]1C(/C=C/c1ccc(Cl)cc1)=CC2=O.
What is the InChIKey of (1S,5R)-4-[(E)-2-(4-chlorophenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one?
The InChIKey is MYKLOAQFNQASCI-STJXIEADSA-N. The full InChI is InChI=1S/C17H17ClO/c1-17(2)14-10-15(17)16(19)9-12(14)6-3-11-4-7-13(18)8-5-11/h3-9,14-15H,10H2,1-2H3/b6-3+/t14-,15+/m0/s1.
What are the key properties of (1S,5R)-4-[(E)-2-(4-chlorophenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one?
(1S,5R)-4-[(E)-2-(4-chlorophenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one has a molecular weight of 272.78 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-4-[(E)-2-(4-chlorophenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one is sourced from PubChem (CID 11043927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).