4-methylidene-3,3-di(propan-2-yl)oxolan-2-one

C11H18O2 — CID 24975343

IUPAC4-methylidene-3,3-di(propan-2-yl)oxolan-2-one
SMILESC=C1COC(=O)C1(C(C)C)C(C)C
InChIInChI=1S/C11H18O2/c1-7(2)11(8(3)4)9(5)6-13-10(11)12/h7-8H,5-6H2,1-4H3
InChIKeyNJHQZFDMRGFXEU-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.40
Rot. Bonds2

About 4-methylidene-3,3-di(propan-2-yl)oxolan-2-one

4-methylidene-3,3-di(propan-2-yl)oxolan-2-one (PubChem CID 24975343) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 4-methylidene-3,3-di(propan-2-yl)oxolan-2-one.

Molecular Properties

Compound Name4-methylidene-3,3-di(propan-2-yl)oxolan-2-one
PubChem CID24975343
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name4-methylidene-3,3-di(propan-2-yl)oxolan-2-one
SMILESC=C1COC(=O)C1(C(C)C)C(C)C
InChIInChI=1S/C11H18O2/c1-7(2)11(8(3)4)9(5)6-13-10(11)12/h7-8H,5-6H2,1-4H3
InChIKeyNJHQZFDMRGFXEU-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-3,4-dimethyl-3-prop-2-enyloxolan-2-one
CID 11400886
(3R,4S)-3,4-dimethyl-3-prop-2-enyloxolan-2-one
CID 102238801
4-Methyl-3,3-bis(prop-2-enyl)oxolan-2-one
CID 152897390
(4R)-3-methylidene-4-propan-2-yloxolan-2-one
CID 11412432
4-(2,2-Dimethylpropyl)-3-methylideneoxolan-2-one
CID 53815780
3-Methylidene-4-propan-2-yloxolan-2-one
CID 53999592
4-Tert-butyl-3-methylideneoxolan-2-one
CID 54338825
(3R)-3-(2-methylpropyl)-3-prop-1-en-2-yloxolan-2-one
CID 54406930
3-(2-Methylpropyl)-3-prop-1-en-2-yloxolan-2-one
CID 54406931
3-(3,3-Dimethylbut-1-en-2-yl)oxolan-2-one
CID 59863869
3-Methyl-4-(prop-1-en-2-yl)oxolan-2-one
CID 71372899
3-Ethyl-4-methylideneoxolan-2-one
CID 91316002

Frequently Asked Questions

What is the IUPAC name of 4-methylidene-3,3-di(propan-2-yl)oxolan-2-one?
The IUPAC name of 4-methylidene-3,3-di(propan-2-yl)oxolan-2-one (CID 24975343) is 4-methylidene-3,3-di(propan-2-yl)oxolan-2-one.
What is the SMILES notation for 4-methylidene-3,3-di(propan-2-yl)oxolan-2-one?
The canonical SMILES for 4-methylidene-3,3-di(propan-2-yl)oxolan-2-one is C=C1COC(=O)C1(C(C)C)C(C)C.
What is the InChIKey of 4-methylidene-3,3-di(propan-2-yl)oxolan-2-one?
The InChIKey is NJHQZFDMRGFXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-7(2)11(8(3)4)9(5)6-13-10(11)12/h7-8H,5-6H2,1-4H3.
What are the key properties of 4-methylidene-3,3-di(propan-2-yl)oxolan-2-one?
4-methylidene-3,3-di(propan-2-yl)oxolan-2-one has a molecular weight of 182.26 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-3,3-di(propan-2-yl)oxolan-2-one is sourced from PubChem (CID 24975343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).