cis-(2S,3S)-2-methyl-3-propan-2-yl-2-prop-2-enylcyclopentan-1-one

C12H20O — CID 11171336

IUPACcis-(2S,3S)-2-methyl-3-propan-2-yl-2-prop-2-enylcyclopentan-1-one
SMILESC=CC[C@]1(C)C(=O)CC[C@H]1C(C)C
InChIInChI=1S/C12H20O/c1-5-8-12(4)10(9(2)3)6-7-11(12)13/h5,9-10H,1,6-8H2,2-4H3/t10-,12-/m0/s1
InChIKeyMRRHFGRSQAFAMQ-JQWIXIFHSA-N
MW180.29 g/mol
LogP3.20
Rot. Bonds3

About cis-(2S,3S)-2-methyl-3-propan-2-yl-2-prop-2-enylcyclopentan-1-one

cis-(2S,3S)-2-methyl-3-propan-2-yl-2-prop-2-enylcyclopentan-1-one (PubChem CID 11171336) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is cis-(2S,3S)-2-methyl-3-propan-2-yl-2-prop-2-enylcyclopentan-1-one.

Molecular Properties

Compound Namecis-(2S,3S)-2-methyl-3-propan-2-yl-2-prop-2-enylcyclopentan-1-one
PubChem CID11171336
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Namecis-(2S,3S)-2-methyl-3-propan-2-yl-2-prop-2-enylcyclopentan-1-one
SMILESC=CC[C@]1(C)C(=O)CC[C@H]1C(C)C
InChIInChI=1S/C12H20O/c1-5-8-12(4)10(9(2)3)6-7-11(12)13/h5,9-10H,1,6-8H2,2-4H3/t10-,12-/m0/s1
InChIKeyMRRHFGRSQAFAMQ-JQWIXIFHSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.20
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

2-(1-methyl-2-oxo-5-propan-2-ylcyclopentyl)acetaldehyde
CID 86213229
cis-(2R,3R)-2-but-3-enyl-2-methyl-3-propan-2-ylcyclopentan-1-one
CID 11424115
cis-(2R,3R)-3-[(2R)-1-hydroxyhex-5-en-2-yl]-2-methyl-2-prop-2-enylcyclopentan-1-one
CID 53381704
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
2-[(Z)-5-iodopent-4-enyl]-2-methyl-3-propan-2-ylcyclopentan-1-one
CID 101389500
(4R,5S)-5-methyl-4-propan-2-yl-5-prop-2-enylcyclopent-2-en-1-one
CID 131109256
(1S,6R)-7-methyl-7-prop-2-enylbicyclo[4.1.0]heptan-2-one
CID 134924832
2-but-3-enyl-3-hydroxy-2-methylcyclopentan-1-one
CID 85299271
(3S,5S)-3-methyl-5-propan-2-yl-3-prop-2-enyloxolane-2,4-dione
CID 14636621
cis-(3S,4R)-3-but-3-enyl-3-methyl-4-propan-2-ylcyclopentan-1-one
CID 102312000
(6S,6aS)-6a-methyl-6-propan-2-yl-1,4,5,6-tetrahydropentalen-2-one
CID 11564556

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3S)-2-methyl-3-propan-2-yl-2-prop-2-enylcyclopentan-1-one?
The IUPAC name of cis-(2S,3S)-2-methyl-3-propan-2-yl-2-prop-2-enylcyclopentan-1-one (CID 11171336) is cis-(2S,3S)-2-methyl-3-propan-2-yl-2-prop-2-enylcyclopentan-1-one.
What is the SMILES notation for cis-(2S,3S)-2-methyl-3-propan-2-yl-2-prop-2-enylcyclopentan-1-one?
The canonical SMILES for cis-(2S,3S)-2-methyl-3-propan-2-yl-2-prop-2-enylcyclopentan-1-one is C=CC[C@]1(C)C(=O)CC[C@H]1C(C)C.
What is the InChIKey of cis-(2S,3S)-2-methyl-3-propan-2-yl-2-prop-2-enylcyclopentan-1-one?
The InChIKey is MRRHFGRSQAFAMQ-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H20O/c1-5-8-12(4)10(9(2)3)6-7-11(12)13/h5,9-10H,1,6-8H2,2-4H3/t10-,12-/m0/s1.
What are the key properties of cis-(2S,3S)-2-methyl-3-propan-2-yl-2-prop-2-enylcyclopentan-1-one?
cis-(2S,3S)-2-methyl-3-propan-2-yl-2-prop-2-enylcyclopentan-1-one has a molecular weight of 180.29 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3S)-2-methyl-3-propan-2-yl-2-prop-2-enylcyclopentan-1-one is sourced from PubChem (CID 11171336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).