2-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentan-1-one

C11H18O2 — CID 131997500

IUPAC2-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentan-1-one
SMILESC=C1C(=O)CCC1COC(C)(C)C
InChIInChI=1S/C11H18O2/c1-8-9(5-6-10(8)12)7-13-11(2,3)4/h9H,1,5-7H2,2-4H3
InChIKeyNBLBUBLKJAZWNO-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.34
Rot. Bonds2

About 2-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentan-1-one

2-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentan-1-one (PubChem CID 131997500) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 2-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentan-1-one.

Molecular Properties

Compound Name2-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentan-1-one
PubChem CID131997500
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name2-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentan-1-one
SMILESC=C1C(=O)CCC1COC(C)(C)C
InChIInChI=1S/C11H18O2/c1-8-9(5-6-10(8)12)7-13-11(2,3)4/h9H,1,5-7H2,2-4H3
InChIKeyNBLBUBLKJAZWNO-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.34
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-[(2-methylpropan-2-yl)oxymethyl]cyclopentan-1-one?
The IUPAC name of 2-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentan-1-one (CID 131997500) is 2-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentan-1-one.
What is the SMILES notation for 2-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentan-1-one?
The canonical SMILES for 2-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentan-1-one is C=C1C(=O)CCC1COC(C)(C)C.
What is the InChIKey of 2-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentan-1-one?
The InChIKey is NBLBUBLKJAZWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-8-9(5-6-10(8)12)7-13-11(2,3)4/h9H,1,5-7H2,2-4H3.
What are the key properties of 2-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentan-1-one?
2-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentan-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentan-1-one is sourced from PubChem (CID 131997500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).