(2Z)-5,5-dimethyl-2-(2-oxopropylidene)oxolan-3-one

C9H12O3 — CID 59041572

IUPAC(2Z)-5,5-dimethyl-2-(2-oxopropylidene)oxolan-3-one
SMILESCC(=O)/C=C1\OC(C)(C)CC1=O
InChIInChI=1S/C9H12O3/c1-6(10)4-8-7(11)5-9(2,3)12-8/h4H,5H2,1-3H3/b8-4-
InChIKeyWIBJTALVQHEAPP-YWEYNIOJSA-N
MW168.19 g/mol
LogP1.23
Rot. Bonds1

About (2Z)-5,5-dimethyl-2-(2-oxopropylidene)oxolan-3-one

(2Z)-5,5-dimethyl-2-(2-oxopropylidene)oxolan-3-one (PubChem CID 59041572) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (2Z)-5,5-dimethyl-2-(2-oxopropylidene)oxolan-3-one.

Molecular Properties

Compound Name(2Z)-5,5-dimethyl-2-(2-oxopropylidene)oxolan-3-one
PubChem CID59041572
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(2Z)-5,5-dimethyl-2-(2-oxopropylidene)oxolan-3-one
SMILESCC(=O)/C=C1\OC(C)(C)CC1=O
InChIInChI=1S/C9H12O3/c1-6(10)4-8-7(11)5-9(2,3)12-8/h4H,5H2,1-3H3/b8-4-
InChIKeyWIBJTALVQHEAPP-YWEYNIOJSA-N
XLogP1.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.23
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 (2Z)-5,5-dimethyl-2-(2-oxopropylidene)oxolan-3-one?
The IUPAC name of (2Z)-5,5-dimethyl-2-(2-oxopropylidene)oxolan-3-one (CID 59041572) is (2Z)-5,5-dimethyl-2-(2-oxopropylidene)oxolan-3-one.
What is the SMILES notation for (2Z)-5,5-dimethyl-2-(2-oxopropylidene)oxolan-3-one?
The canonical SMILES for (2Z)-5,5-dimethyl-2-(2-oxopropylidene)oxolan-3-one is CC(=O)/C=C1\OC(C)(C)CC1=O.
What is the InChIKey of (2Z)-5,5-dimethyl-2-(2-oxopropylidene)oxolan-3-one?
The InChIKey is WIBJTALVQHEAPP-YWEYNIOJSA-N. The full InChI is InChI=1S/C9H12O3/c1-6(10)4-8-7(11)5-9(2,3)12-8/h4H,5H2,1-3H3/b8-4-.
What are the key properties of (2Z)-5,5-dimethyl-2-(2-oxopropylidene)oxolan-3-one?
(2Z)-5,5-dimethyl-2-(2-oxopropylidene)oxolan-3-one has a molecular weight of 168.19 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5,5-dimethyl-2-(2-oxopropylidene)oxolan-3-one is sourced from PubChem (CID 59041572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).