cis-(2R,5S,6Z)-6-[(4-bromophenyl)methylidene]-2,5-dimethyl-2-propan-2-ylcyclohexan-1-one

C18H23BrO — CID 92884037

IUPACcis-(2R,5S,6Z)-6-[(4-bromophenyl)methylidene]-2,5-dimethyl-2-propan-2-ylcyclohexan-1-one
SMILESCC(C)[C@@]1(C)CC[C@H](C)/C(=C/c2ccc(Br)cc2)C1=O
InChIInChI=1S/C18H23BrO/c1-12(2)18(4)10-9-13(3)16(17(18)20)11-14-5-7-15(19)8-6-14/h5-8,11-13H,9-10H2,1-4H3/b16-11-/t13-,18+/m0/s1
InChIKeyGRVAQCIAWHSEHI-ROSRMXPWSA-N
MW335.29 g/mol
LogP5.49
Rot. Bonds2

About cis-(2R,5S,6Z)-6-[(4-bromophenyl)methylidene]-2,5-dimethyl-2-propan-2-ylcyclohexan-1-one

cis-(2R,5S,6Z)-6-[(4-bromophenyl)methylidene]-2,5-dimethyl-2-propan-2-ylcyclohexan-1-one (PubChem CID 92884037) has the molecular formula C18H23BrO and a molecular weight of 335.29 g/mol. Its IUPAC name is cis-(2R,5S,6Z)-6-[(4-bromophenyl)methylidene]-2,5-dimethyl-2-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(2R,5S,6Z)-6-[(4-bromophenyl)methylidene]-2,5-dimethyl-2-propan-2-ylcyclohexan-1-one
PubChem CID92884037
Molecular FormulaC18H23BrO
Molecular Weight335.29 g/mol
Exact Mass334.09
IUPAC Namecis-(2R,5S,6Z)-6-[(4-bromophenyl)methylidene]-2,5-dimethyl-2-propan-2-ylcyclohexan-1-one
SMILESCC(C)[C@@]1(C)CC[C@H](C)/C(=C/c2ccc(Br)cc2)C1=O
InChIInChI=1S/C18H23BrO/c1-12(2)18(4)10-9-13(3)16(17(18)20)11-14-5-7-15(19)8-6-14/h5-8,11-13H,9-10H2,1-4H3/b16-11-/t13-,18+/m0/s1
InChIKeyGRVAQCIAWHSEHI-ROSRMXPWSA-N
XLogP5.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.29
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(2R,5S,6Z)-6-[(4-bromophenyl)methylidene]-2,5-dimethyl-2-propan-2-ylcyclohexan-1-one?
The IUPAC name of cis-(2R,5S,6Z)-6-[(4-bromophenyl)methylidene]-2,5-dimethyl-2-propan-2-ylcyclohexan-1-one (CID 92884037) is cis-(2R,5S,6Z)-6-[(4-bromophenyl)methylidene]-2,5-dimethyl-2-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for cis-(2R,5S,6Z)-6-[(4-bromophenyl)methylidene]-2,5-dimethyl-2-propan-2-ylcyclohexan-1-one?
The canonical SMILES for cis-(2R,5S,6Z)-6-[(4-bromophenyl)methylidene]-2,5-dimethyl-2-propan-2-ylcyclohexan-1-one is CC(C)[C@@]1(C)CC[C@H](C)/C(=C/c2ccc(Br)cc2)C1=O.
What is the InChIKey of cis-(2R,5S,6Z)-6-[(4-bromophenyl)methylidene]-2,5-dimethyl-2-propan-2-ylcyclohexan-1-one?
The InChIKey is GRVAQCIAWHSEHI-ROSRMXPWSA-N. The full InChI is InChI=1S/C18H23BrO/c1-12(2)18(4)10-9-13(3)16(17(18)20)11-14-5-7-15(19)8-6-14/h5-8,11-13H,9-10H2,1-4H3/b16-11-/t13-,18+/m0/s1.
What are the key properties of cis-(2R,5S,6Z)-6-[(4-bromophenyl)methylidene]-2,5-dimethyl-2-propan-2-ylcyclohexan-1-one?
cis-(2R,5S,6Z)-6-[(4-bromophenyl)methylidene]-2,5-dimethyl-2-propan-2-ylcyclohexan-1-one has a molecular weight of 335.29 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,5S,6Z)-6-[(4-bromophenyl)methylidene]-2,5-dimethyl-2-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 92884037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).