propan-2-yl 2-methylidene-3-oxocyclopentane-1-carboxylate

C10H14O3 — CID 71430001

IUPACpropan-2-yl 2-methylidene-3-oxocyclopentane-1-carboxylate
SMILESC=C1C(=O)CCC1C(=O)OC(C)C
InChIInChI=1S/C10H14O3/c1-6(2)13-10(12)8-4-5-9(11)7(8)3/h6,8H,3-5H2,1-2H3
InChIKeyXQLOOYFJPTWUDW-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.47
Rot. Bonds2

About propan-2-yl 2-methylidene-3-oxocyclopentane-1-carboxylate

propan-2-yl 2-methylidene-3-oxocyclopentane-1-carboxylate (PubChem CID 71430001) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is propan-2-yl 2-methylidene-3-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-methylidene-3-oxocyclopentane-1-carboxylate
PubChem CID71430001
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Namepropan-2-yl 2-methylidene-3-oxocyclopentane-1-carboxylate
SMILESC=C1C(=O)CCC1C(=O)OC(C)C
InChIInChI=1S/C10H14O3/c1-6(2)13-10(12)8-4-5-9(11)7(8)3/h6,8H,3-5H2,1-2H3
InChIKeyXQLOOYFJPTWUDW-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 propan-2-yl 2-methylidene-3-oxocyclopentane-1-carboxylate?
The IUPAC name of propan-2-yl 2-methylidene-3-oxocyclopentane-1-carboxylate (CID 71430001) is propan-2-yl 2-methylidene-3-oxocyclopentane-1-carboxylate.
What is the SMILES notation for propan-2-yl 2-methylidene-3-oxocyclopentane-1-carboxylate?
The canonical SMILES for propan-2-yl 2-methylidene-3-oxocyclopentane-1-carboxylate is C=C1C(=O)CCC1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-methylidene-3-oxocyclopentane-1-carboxylate?
The InChIKey is XQLOOYFJPTWUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-6(2)13-10(12)8-4-5-9(11)7(8)3/h6,8H,3-5H2,1-2H3.
What are the key properties of propan-2-yl 2-methylidene-3-oxocyclopentane-1-carboxylate?
propan-2-yl 2-methylidene-3-oxocyclopentane-1-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-methylidene-3-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 71430001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).