cis-(2S,6R)-2,4,4-trimethyl-6-[(E)-3-oxobut-1-enyl]cyclohexan-1-one

C13H20O2 — CID 163004329

IUPACcis-(2S,6R)-2,4,4-trimethyl-6-[(E)-3-oxobut-1-enyl]cyclohexan-1-one
SMILESCC(=O)/C=C/[C@H]1CC(C)(C)C[C@H](C)C1=O
InChIInChI=1S/C13H20O2/c1-9-7-13(3,4)8-11(12(9)15)6-5-10(2)14/h5-6,9,11H,7-8H2,1-4H3/b6-5+/t9-,11-/m0/s1
InChIKeyJWDKMWGLQKDKBL-IYZHVSIOSA-N
MW208.30 g/mol
LogP2.77
Rot. Bonds2

About cis-(2S,6R)-2,4,4-trimethyl-6-[(E)-3-oxobut-1-enyl]cyclohexan-1-one

cis-(2S,6R)-2,4,4-trimethyl-6-[(E)-3-oxobut-1-enyl]cyclohexan-1-one (PubChem CID 163004329) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is cis-(2S,6R)-2,4,4-trimethyl-6-[(E)-3-oxobut-1-enyl]cyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,6R)-2,4,4-trimethyl-6-[(E)-3-oxobut-1-enyl]cyclohexan-1-one
PubChem CID163004329
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Namecis-(2S,6R)-2,4,4-trimethyl-6-[(E)-3-oxobut-1-enyl]cyclohexan-1-one
SMILESCC(=O)/C=C/[C@H]1CC(C)(C)C[C@H](C)C1=O
InChIInChI=1S/C13H20O2/c1-9-7-13(3,4)8-11(12(9)15)6-5-10(2)14/h5-6,9,11H,7-8H2,1-4H3/b6-5+/t9-,11-/m0/s1
InChIKeyJWDKMWGLQKDKBL-IYZHVSIOSA-N
XLogP2.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2S,6R)-2,4,4-trimethyl-6-[(E)-3-oxobut-1-enyl]cyclohexan-1-one?
The IUPAC name of cis-(2S,6R)-2,4,4-trimethyl-6-[(E)-3-oxobut-1-enyl]cyclohexan-1-one (CID 163004329) is cis-(2S,6R)-2,4,4-trimethyl-6-[(E)-3-oxobut-1-enyl]cyclohexan-1-one.
What is the SMILES notation for cis-(2S,6R)-2,4,4-trimethyl-6-[(E)-3-oxobut-1-enyl]cyclohexan-1-one?
The canonical SMILES for cis-(2S,6R)-2,4,4-trimethyl-6-[(E)-3-oxobut-1-enyl]cyclohexan-1-one is CC(=O)/C=C/[C@H]1CC(C)(C)C[C@H](C)C1=O.
What is the InChIKey of cis-(2S,6R)-2,4,4-trimethyl-6-[(E)-3-oxobut-1-enyl]cyclohexan-1-one?
The InChIKey is JWDKMWGLQKDKBL-IYZHVSIOSA-N. The full InChI is InChI=1S/C13H20O2/c1-9-7-13(3,4)8-11(12(9)15)6-5-10(2)14/h5-6,9,11H,7-8H2,1-4H3/b6-5+/t9-,11-/m0/s1.
What are the key properties of cis-(2S,6R)-2,4,4-trimethyl-6-[(E)-3-oxobut-1-enyl]cyclohexan-1-one?
cis-(2S,6R)-2,4,4-trimethyl-6-[(E)-3-oxobut-1-enyl]cyclohexan-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,6R)-2,4,4-trimethyl-6-[(E)-3-oxobut-1-enyl]cyclohexan-1-one is sourced from PubChem (CID 163004329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).