5,5-dimethyl-2-propan-2-ylideneoxolan-3-one

C9H14O2 — CID 10796963

IUPAC5,5-dimethyl-2-propan-2-ylideneoxolan-3-one
SMILESCC(C)=C1OC(C)(C)CC1=O
InChIInChI=1S/C9H14O2/c1-6(2)8-7(10)5-9(3,4)11-8/h5H2,1-4H3
InChIKeyBWLNVCXJAKZETQ-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.05
Rot. Bonds

About 5,5-dimethyl-2-propan-2-ylideneoxolan-3-one

5,5-dimethyl-2-propan-2-ylideneoxolan-3-one (PubChem CID 10796963) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 5,5-dimethyl-2-propan-2-ylideneoxolan-3-one.

Molecular Properties

Compound Name5,5-dimethyl-2-propan-2-ylideneoxolan-3-one
PubChem CID10796963
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name5,5-dimethyl-2-propan-2-ylideneoxolan-3-one
SMILESCC(C)=C1OC(C)(C)CC1=O
InChIInChI=1S/C9H14O2/c1-6(2)8-7(10)5-9(3,4)11-8/h5H2,1-4H3
InChIKeyBWLNVCXJAKZETQ-UHFFFAOYSA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.05
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 5,5-dimethyl-2-propan-2-ylideneoxolan-3-one?
The IUPAC name of 5,5-dimethyl-2-propan-2-ylideneoxolan-3-one (CID 10796963) is 5,5-dimethyl-2-propan-2-ylideneoxolan-3-one.
What is the SMILES notation for 5,5-dimethyl-2-propan-2-ylideneoxolan-3-one?
The canonical SMILES for 5,5-dimethyl-2-propan-2-ylideneoxolan-3-one is CC(C)=C1OC(C)(C)CC1=O.
What is the InChIKey of 5,5-dimethyl-2-propan-2-ylideneoxolan-3-one?
The InChIKey is BWLNVCXJAKZETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-6(2)8-7(10)5-9(3,4)11-8/h5H2,1-4H3.
What are the key properties of 5,5-dimethyl-2-propan-2-ylideneoxolan-3-one?
5,5-dimethyl-2-propan-2-ylideneoxolan-3-one has a molecular weight of 154.21 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-propan-2-ylideneoxolan-3-one is sourced from PubChem (CID 10796963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).