2-methylidene-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]cyclopentan-1-one

C12H20O2 — CID 131997521

IUPAC2-methylidene-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]cyclopentan-1-one
SMILESC=C1C(=O)CCC1[C@H](C)OC(C)(C)C
InChIInChI=1S/C12H20O2/c1-8-10(6-7-11(8)13)9(2)14-12(3,4)5/h9-10H,1,6-7H2,2-5H3/t9-,10?/m0/s1
InChIKeyQCYZIZXYMIGSRE-RGURZIINSA-N
MW196.29 g/mol
LogP2.73
Rot. Bonds2

About 2-methylidene-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]cyclopentan-1-one

2-methylidene-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]cyclopentan-1-one (PubChem CID 131997521) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-methylidene-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]cyclopentan-1-one.

Molecular Properties

Compound Name2-methylidene-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]cyclopentan-1-one
PubChem CID131997521
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name2-methylidene-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]cyclopentan-1-one
SMILESC=C1C(=O)CCC1[C@H](C)OC(C)(C)C
InChIInChI=1S/C12H20O2/c1-8-10(6-7-11(8)13)9(2)14-12(3,4)5/h9-10H,1,6-7H2,2-5H3/t9-,10?/m0/s1
InChIKeyQCYZIZXYMIGSRE-RGURZIINSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]cyclopentan-1-one?
The IUPAC name of 2-methylidene-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]cyclopentan-1-one (CID 131997521) is 2-methylidene-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]cyclopentan-1-one.
What is the SMILES notation for 2-methylidene-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]cyclopentan-1-one?
The canonical SMILES for 2-methylidene-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]cyclopentan-1-one is C=C1C(=O)CCC1[C@H](C)OC(C)(C)C.
What is the InChIKey of 2-methylidene-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]cyclopentan-1-one?
The InChIKey is QCYZIZXYMIGSRE-RGURZIINSA-N. The full InChI is InChI=1S/C12H20O2/c1-8-10(6-7-11(8)13)9(2)14-12(3,4)5/h9-10H,1,6-7H2,2-5H3/t9-,10?/m0/s1.
What are the key properties of 2-methylidene-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]cyclopentan-1-one?
2-methylidene-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]cyclopentan-1-one has a molecular weight of 196.29 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]cyclopentan-1-one is sourced from PubChem (CID 131997521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).