4,4,5,5-tetramethyl-2-propan-2-ylideneoxolan-3-one

C11H18O2 — CID 10583583

IUPAC4,4,5,5-tetramethyl-2-propan-2-ylideneoxolan-3-one
SMILESCC(C)=C1OC(C)(C)C(C)(C)C1=O
InChIInChI=1S/C11H18O2/c1-7(2)8-9(12)10(3,4)11(5,6)13-8/h1-6H3
InChIKeyHADRDAKWFHMMPW-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.68
Rot. Bonds

About 4,4,5,5-tetramethyl-2-propan-2-ylideneoxolan-3-one

4,4,5,5-tetramethyl-2-propan-2-ylideneoxolan-3-one (PubChem CID 10583583) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-propan-2-ylideneoxolan-3-one.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-propan-2-ylideneoxolan-3-one
PubChem CID10583583
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name4,4,5,5-tetramethyl-2-propan-2-ylideneoxolan-3-one
SMILESCC(C)=C1OC(C)(C)C(C)(C)C1=O
InChIInChI=1S/C11H18O2/c1-7(2)8-9(12)10(3,4)11(5,6)13-8/h1-6H3
InChIKeyHADRDAKWFHMMPW-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.68
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 4,4,5,5-tetramethyl-2-propan-2-ylideneoxolan-3-one?
The IUPAC name of 4,4,5,5-tetramethyl-2-propan-2-ylideneoxolan-3-one (CID 10583583) is 4,4,5,5-tetramethyl-2-propan-2-ylideneoxolan-3-one.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-propan-2-ylideneoxolan-3-one?
The canonical SMILES for 4,4,5,5-tetramethyl-2-propan-2-ylideneoxolan-3-one is CC(C)=C1OC(C)(C)C(C)(C)C1=O.
What is the InChIKey of 4,4,5,5-tetramethyl-2-propan-2-ylideneoxolan-3-one?
The InChIKey is HADRDAKWFHMMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-7(2)8-9(12)10(3,4)11(5,6)13-8/h1-6H3.
What are the key properties of 4,4,5,5-tetramethyl-2-propan-2-ylideneoxolan-3-one?
4,4,5,5-tetramethyl-2-propan-2-ylideneoxolan-3-one has a molecular weight of 182.26 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-propan-2-ylideneoxolan-3-one is sourced from PubChem (CID 10583583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).