cis-(2R,3R)-2-but-3-enyl-2-methyl-3-propan-2-ylcyclopentan-1-one

C13H22O — CID 11424115

IUPACcis-(2R,3R)-2-but-3-enyl-2-methyl-3-propan-2-ylcyclopentan-1-one
SMILESC=CCC[C@@]1(C)C(=O)CC[C@@H]1C(C)C
InChIInChI=1S/C13H22O/c1-5-6-9-13(4)11(10(2)3)7-8-12(13)14/h5,10-11H,1,6-9H2,2-4H3/t11-,13-/m1/s1
InChIKeyDAKCCNNGKGFRLC-DGCLKSJQSA-N
MW194.32 g/mol
LogP3.59
Rot. Bonds4

About cis-(2R,3R)-2-but-3-enyl-2-methyl-3-propan-2-ylcyclopentan-1-one

cis-(2R,3R)-2-but-3-enyl-2-methyl-3-propan-2-ylcyclopentan-1-one (PubChem CID 11424115) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is cis-(2R,3R)-2-but-3-enyl-2-methyl-3-propan-2-ylcyclopentan-1-one.

Molecular Properties

Compound Namecis-(2R,3R)-2-but-3-enyl-2-methyl-3-propan-2-ylcyclopentan-1-one
PubChem CID11424115
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Namecis-(2R,3R)-2-but-3-enyl-2-methyl-3-propan-2-ylcyclopentan-1-one
SMILESC=CCC[C@@]1(C)C(=O)CC[C@@H]1C(C)C
InChIInChI=1S/C13H22O/c1-5-6-9-13(4)11(10(2)3)7-8-12(13)14/h5,10-11H,1,6-9H2,2-4H3/t11-,13-/m1/s1
InChIKeyDAKCCNNGKGFRLC-DGCLKSJQSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cis-(2S,3S)-2-methyl-3-propan-2-yl-2-prop-2-enylcyclopentan-1-one
CID 11171336
2-but-3-enyl-3-hydroxy-2-methylcyclopentan-1-one
CID 85299271
2-[(Z)-5-iodopent-4-enyl]-2-methyl-3-propan-2-ylcyclopentan-1-one
CID 101389500
2-(1-methyl-2-oxo-5-propan-2-ylcyclopentyl)acetaldehyde
CID 86213229
cis-(3S,4R)-3-but-3-enyl-3-methyl-4-propan-2-ylcyclopentan-1-one
CID 102312000
cis-(2R,3R)-3-[(2R)-1-hydroxyhex-5-en-2-yl]-2-methyl-2-prop-2-enylcyclopentan-1-one
CID 53381704
(2R,3R,5S)-5-deuterio-2-[(E)-5-iodopent-4-enyl]-2-methyl-3-propan-2-ylcyclopentan-1-one
CID 136913167
(3R)-3-but-3-enyl-7-ethenyl-3,5-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 135022639
trans-(2R,3S)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one
CID 11229012
trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one
CID 10725788
cis-(2R,3S)-2-methyl-3-[(1S)-1-(3-methylbutoxy)ethyl]-2-(3-oxobutyl)cyclopentan-1-one
CID 11076912
(4S)-4-but-3-enyl-4-methyl-1,3-dioxolan-2-one
CID 11829682

Frequently Asked Questions

What is the IUPAC name of cis-(2R,3R)-2-but-3-enyl-2-methyl-3-propan-2-ylcyclopentan-1-one?
The IUPAC name of cis-(2R,3R)-2-but-3-enyl-2-methyl-3-propan-2-ylcyclopentan-1-one (CID 11424115) is cis-(2R,3R)-2-but-3-enyl-2-methyl-3-propan-2-ylcyclopentan-1-one.
What is the SMILES notation for cis-(2R,3R)-2-but-3-enyl-2-methyl-3-propan-2-ylcyclopentan-1-one?
The canonical SMILES for cis-(2R,3R)-2-but-3-enyl-2-methyl-3-propan-2-ylcyclopentan-1-one is C=CCC[C@@]1(C)C(=O)CC[C@@H]1C(C)C.
What is the InChIKey of cis-(2R,3R)-2-but-3-enyl-2-methyl-3-propan-2-ylcyclopentan-1-one?
The InChIKey is DAKCCNNGKGFRLC-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H22O/c1-5-6-9-13(4)11(10(2)3)7-8-12(13)14/h5,10-11H,1,6-9H2,2-4H3/t11-,13-/m1/s1.
What are the key properties of cis-(2R,3R)-2-but-3-enyl-2-methyl-3-propan-2-ylcyclopentan-1-one?
cis-(2R,3R)-2-but-3-enyl-2-methyl-3-propan-2-ylcyclopentan-1-one has a molecular weight of 194.32 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,3R)-2-but-3-enyl-2-methyl-3-propan-2-ylcyclopentan-1-one is sourced from PubChem (CID 11424115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).