cis-(2E,3S,4R)-2-benzylidene-3,4-dimethylcyclobutan-1-one

C13H14O — CID 134860997

IUPACcis-(2E,3S,4R)-2-benzylidene-3,4-dimethylcyclobutan-1-one
SMILESC[C@@H]1/C(=C\c2ccccc2)C(=O)[C@@H]1C
InChIInChI=1S/C13H14O/c1-9-10(2)13(14)12(9)8-11-6-4-3-5-7-11/h3-10H,1-2H3/b12-8+/t9-,10+/m0/s1
InChIKeySSWPKBNDJCXNCI-FXMSVLPXSA-N
MW186.25 g/mol
LogP2.92
Rot. Bonds1

About cis-(2E,3S,4R)-2-benzylidene-3,4-dimethylcyclobutan-1-one

cis-(2E,3S,4R)-2-benzylidene-3,4-dimethylcyclobutan-1-one (PubChem CID 134860997) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is cis-(2E,3S,4R)-2-benzylidene-3,4-dimethylcyclobutan-1-one.

Molecular Properties

Compound Namecis-(2E,3S,4R)-2-benzylidene-3,4-dimethylcyclobutan-1-one
PubChem CID134860997
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Namecis-(2E,3S,4R)-2-benzylidene-3,4-dimethylcyclobutan-1-one
SMILESC[C@@H]1/C(=C\c2ccccc2)C(=O)[C@@H]1C
InChIInChI=1S/C13H14O/c1-9-10(2)13(14)12(9)8-11-6-4-3-5-7-11/h3-10H,1-2H3/b12-8+/t9-,10+/m0/s1
InChIKeySSWPKBNDJCXNCI-FXMSVLPXSA-N
XLogP2.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.92
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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Related Compounds

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(2E,3R,5Z)-2,5-dibenzylidene-3-methylcyclopentan-1-one
CID 92523827
(3R,4Z)-4-benzylidene-3-methylisochromen-1-one
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(3Z)-3-benzylidene-1,4-dimethyl-5-methylidenepyrrolidin-2-one
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(5S)-4,6-dibenzylidene-5-methyl-2-propan-2-ylcyclohex-2-en-1-one
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(3E,7E)-3,7-dibenzylidenebicyclo[3.3.1]nonane-2,6-dione
CID 15315265
2-benzylidenecyclobutan-1-one
CID 73042587
(6R)-3-methyl-2-[(4-phenylphenyl)methylidene]-6-propan-2-ylcyclohexan-1-one
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Frequently Asked Questions

What is the IUPAC name of cis-(2E,3S,4R)-2-benzylidene-3,4-dimethylcyclobutan-1-one?
The IUPAC name of cis-(2E,3S,4R)-2-benzylidene-3,4-dimethylcyclobutan-1-one (CID 134860997) is cis-(2E,3S,4R)-2-benzylidene-3,4-dimethylcyclobutan-1-one.
What is the SMILES notation for cis-(2E,3S,4R)-2-benzylidene-3,4-dimethylcyclobutan-1-one?
The canonical SMILES for cis-(2E,3S,4R)-2-benzylidene-3,4-dimethylcyclobutan-1-one is C[C@@H]1/C(=C\c2ccccc2)C(=O)[C@@H]1C.
What is the InChIKey of cis-(2E,3S,4R)-2-benzylidene-3,4-dimethylcyclobutan-1-one?
The InChIKey is SSWPKBNDJCXNCI-FXMSVLPXSA-N. The full InChI is InChI=1S/C13H14O/c1-9-10(2)13(14)12(9)8-11-6-4-3-5-7-11/h3-10H,1-2H3/b12-8+/t9-,10+/m0/s1.
What are the key properties of cis-(2E,3S,4R)-2-benzylidene-3,4-dimethylcyclobutan-1-one?
cis-(2E,3S,4R)-2-benzylidene-3,4-dimethylcyclobutan-1-one has a molecular weight of 186.25 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2E,3S,4R)-2-benzylidene-3,4-dimethylcyclobutan-1-one is sourced from PubChem (CID 134860997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).