cis-(2R,3S)-2-ethenyl-2-methyl-3-pentylcyclobutan-1-one

C12H20O — CID 134919205

IUPACcis-(2R,3S)-2-ethenyl-2-methyl-3-pentylcyclobutan-1-one
SMILESC=C[C@@]1(C)C(=O)C[C@@H]1CCCCC
InChIInChI=1S/C12H20O/c1-4-6-7-8-10-9-11(13)12(10,3)5-2/h5,10H,2,4,6-9H2,1,3H3/t10-,12+/m0/s1
InChIKeyNJDFTXQKBBFAQY-CMPLNLGQSA-N
MW180.29 g/mol
LogP3.35
Rot. Bonds5

About cis-(2R,3S)-2-ethenyl-2-methyl-3-pentylcyclobutan-1-one

cis-(2R,3S)-2-ethenyl-2-methyl-3-pentylcyclobutan-1-one (PubChem CID 134919205) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is cis-(2R,3S)-2-ethenyl-2-methyl-3-pentylcyclobutan-1-one.

Molecular Properties

Compound Namecis-(2R,3S)-2-ethenyl-2-methyl-3-pentylcyclobutan-1-one
PubChem CID134919205
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Namecis-(2R,3S)-2-ethenyl-2-methyl-3-pentylcyclobutan-1-one
SMILESC=C[C@@]1(C)C(=O)C[C@@H]1CCCCC
InChIInChI=1S/C12H20O/c1-4-6-7-8-10-9-11(13)12(10,3)5-2/h5,10H,2,4,6-9H2,1,3H3/t10-,12+/m0/s1
InChIKeyNJDFTXQKBBFAQY-CMPLNLGQSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,6S)-3-butyl-2-ethenyl-2,6-dimethylcyclohexan-1-one
CID 101171000
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CID 15701982
1,1-dimethyl-2-octylcyclopropane
CID 15329257
2-pentadecylcyclopropan-1-one
CID 70874004
2-hexyl-1-methyl-3-oxocyclopropane-1-carbaldehyde
CID 170689663
1-ethenyl-2-hexylcyclopentan-1-ol
CID 118116896
tert-butyl 2-[(1S,5R)-1-methyl-2-oxo-5-pentylcyclopentyl]acetate
CID 102130667
4-undecylcyclopentane-1,2-dione
CID 54303237
2-butyl-1-methyl-1-nitrosocyclopropane
CID 88564371
4-dodecyloxetan-2-one
CID 90110174
3-dodecyl-1-(1-ethenyl-2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidine-2,5-dione
CID 150658011
4-methylidene-5-pentylimidazolidin-2-one
CID 174379713

Frequently Asked Questions

What is the IUPAC name of cis-(2R,3S)-2-ethenyl-2-methyl-3-pentylcyclobutan-1-one?
The IUPAC name of cis-(2R,3S)-2-ethenyl-2-methyl-3-pentylcyclobutan-1-one (CID 134919205) is cis-(2R,3S)-2-ethenyl-2-methyl-3-pentylcyclobutan-1-one.
What is the SMILES notation for cis-(2R,3S)-2-ethenyl-2-methyl-3-pentylcyclobutan-1-one?
The canonical SMILES for cis-(2R,3S)-2-ethenyl-2-methyl-3-pentylcyclobutan-1-one is C=C[C@@]1(C)C(=O)C[C@@H]1CCCCC.
What is the InChIKey of cis-(2R,3S)-2-ethenyl-2-methyl-3-pentylcyclobutan-1-one?
The InChIKey is NJDFTXQKBBFAQY-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H20O/c1-4-6-7-8-10-9-11(13)12(10,3)5-2/h5,10H,2,4,6-9H2,1,3H3/t10-,12+/m0/s1.
What are the key properties of cis-(2R,3S)-2-ethenyl-2-methyl-3-pentylcyclobutan-1-one?
cis-(2R,3S)-2-ethenyl-2-methyl-3-pentylcyclobutan-1-one has a molecular weight of 180.29 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,3S)-2-ethenyl-2-methyl-3-pentylcyclobutan-1-one is sourced from PubChem (CID 134919205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).