trans-(3S,4R)-4-chloro-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclobutan-1-one

C10H15ClO — CID 18609647

IUPACtrans-(3S,4R)-4-chloro-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclobutan-1-one
SMILESCC(C)=C[C@@H]1[C@@H](Cl)C(=O)C1(C)C
InChIInChI=1S/C10H15ClO/c1-6(2)5-7-8(11)9(12)10(7,3)4/h5,7-8H,1-4H3/t7-,8-/m1/s1
InChIKeyZOMAVUNDAPMWTK-HTQZYQBOSA-N
MW186.68 g/mol
LogP2.79
Rot. Bonds1

About trans-(3S,4R)-4-chloro-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclobutan-1-one

trans-(3S,4R)-4-chloro-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclobutan-1-one (PubChem CID 18609647) has the molecular formula C10H15ClO and a molecular weight of 186.68 g/mol. Its IUPAC name is trans-(3S,4R)-4-chloro-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclobutan-1-one.

Molecular Properties

Compound Nametrans-(3S,4R)-4-chloro-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclobutan-1-one
PubChem CID18609647
Molecular FormulaC10H15ClO
Molecular Weight186.68 g/mol
Exact Mass186.08
IUPAC Nametrans-(3S,4R)-4-chloro-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclobutan-1-one
SMILESCC(C)=C[C@@H]1[C@@H](Cl)C(=O)C1(C)C
InChIInChI=1S/C10H15ClO/c1-6(2)5-7-8(11)9(12)10(7,3)4/h5,7-8H,1-4H3/t7-,8-/m1/s1
InChIKeyZOMAVUNDAPMWTK-HTQZYQBOSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.68
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R,5R)-4-chloro-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12922082
ethyl 3-(4-chloro-2,2-dimethyl-3-oxocyclobutyl)-2-methylbut-2-enoate
CID 154262514
cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 10965156
(3Z)-2,2-dimethyl-3-(2-methylpropylidene)cyclopropan-1-ol
CID 130355925
trans-(1S,3S)-1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
CID 18600063
1,1-dimethyl-2-(2-methylprop-1-enyl)cyclopropane;formyl chloride
CID 159817831
cis-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carbonitrile
CID 89186279
2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid;phosphoric acid
CID 175467013
2-chloro-4-(2,2-dichloroethenyl)-3,3-dimethylcyclobutan-1-one
CID 12587233
2-deuterio-1-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-2-methylpropan-1-one
CID 10584021
trans-[(2S)-1-amino-1-oxopropan-2-yl] (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 33324534
1-[3,3,5-trimethyl-2-(2-methylprop-1-enyl)-2H-furan-4-yl]ethanone
CID 14912356

Frequently Asked Questions

What is the IUPAC name of trans-(3S,4R)-4-chloro-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclobutan-1-one?
The IUPAC name of trans-(3S,4R)-4-chloro-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclobutan-1-one (CID 18609647) is trans-(3S,4R)-4-chloro-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclobutan-1-one.
What is the SMILES notation for trans-(3S,4R)-4-chloro-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclobutan-1-one?
The canonical SMILES for trans-(3S,4R)-4-chloro-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclobutan-1-one is CC(C)=C[C@@H]1[C@@H](Cl)C(=O)C1(C)C.
What is the InChIKey of trans-(3S,4R)-4-chloro-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclobutan-1-one?
The InChIKey is ZOMAVUNDAPMWTK-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H15ClO/c1-6(2)5-7-8(11)9(12)10(7,3)4/h5,7-8H,1-4H3/t7-,8-/m1/s1.
What are the key properties of trans-(3S,4R)-4-chloro-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclobutan-1-one?
trans-(3S,4R)-4-chloro-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclobutan-1-one has a molecular weight of 186.68 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,4R)-4-chloro-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclobutan-1-one is sourced from PubChem (CID 18609647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).