3-methylidene-5-(2-methyl-1-phenylmethoxypropan-2-yl)oxolan-2-one

C16H20O3 — CID 11817823

IUPAC3-methylidene-5-(2-methyl-1-phenylmethoxypropan-2-yl)oxolan-2-one
SMILESC=C1CC(C(C)(C)COCc2ccccc2)OC1=O
InChIInChI=1S/C16H20O3/c1-12-9-14(19-15(12)17)16(2,3)11-18-10-13-7-5-4-6-8-13/h4-8,14H,1,9-11H2,2-3H3
InChIKeyRNJMCXDXHQRNDR-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.10
Rot. Bonds5

About 3-methylidene-5-(2-methyl-1-phenylmethoxypropan-2-yl)oxolan-2-one

3-methylidene-5-(2-methyl-1-phenylmethoxypropan-2-yl)oxolan-2-one (PubChem CID 11817823) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-methylidene-5-(2-methyl-1-phenylmethoxypropan-2-yl)oxolan-2-one.

Molecular Properties

Compound Name3-methylidene-5-(2-methyl-1-phenylmethoxypropan-2-yl)oxolan-2-one
PubChem CID11817823
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name3-methylidene-5-(2-methyl-1-phenylmethoxypropan-2-yl)oxolan-2-one
SMILESC=C1CC(C(C)(C)COCc2ccccc2)OC1=O
InChIInChI=1S/C16H20O3/c1-12-9-14(19-15(12)17)16(2,3)11-18-10-13-7-5-4-6-8-13/h4-8,14H,1,9-11H2,2-3H3
InChIKeyRNJMCXDXHQRNDR-UHFFFAOYSA-N
XLogP3.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.10
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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Related Compounds

(5R)-3-methylidene-5-(2-methyl-1-phenylmethoxypropan-2-yl)oxolan-2-one
CID 102013111
(2S)-2-(2-methyl-1-phenylmethoxypropan-2-yl)oxirane
CID 11020033
(2R)-2-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]oxirane
CID 11830926
2-fluoro-2-methyl-3-phenylmethoxypropanal
CID 14267601
2,2-dimethyl-3-phenylmethoxypropanoic acid
CID 13478288
1-bromo-3,3-dimethyl-4-phenylmethoxybutan-2-one
CID 134460062
benzyl N-[(1S)-1-[(2R)-4-methylidene-5-oxooxolan-2-yl]ethyl]carbamate
CID 10683778
2-fluoro-2-methyl-3-phenylmethoxypropan-1-ol
CID 10821802
(4S,5R)-4-methyl-3-methylidene-5-(phenylmethoxymethyl)oxolan-2-one
CID 11390632
(2-methyl-1-phenylmethoxypropan-2-yl) carbonochloridate
CID 19779089
2-(hydroxymethyl)-2-(phenylmethoxymethyl)propane-1,3-diol
CID 11974408
(1R,3aS,4S,7aR)-4-methyl-1-(phenylmethoxymethyl)-1,3,3a,4,7,7a-hexahydrofuro[3,4-c]pyran-6-one
CID 11807964

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-5-(2-methyl-1-phenylmethoxypropan-2-yl)oxolan-2-one?
The IUPAC name of 3-methylidene-5-(2-methyl-1-phenylmethoxypropan-2-yl)oxolan-2-one (CID 11817823) is 3-methylidene-5-(2-methyl-1-phenylmethoxypropan-2-yl)oxolan-2-one.
What is the SMILES notation for 3-methylidene-5-(2-methyl-1-phenylmethoxypropan-2-yl)oxolan-2-one?
The canonical SMILES for 3-methylidene-5-(2-methyl-1-phenylmethoxypropan-2-yl)oxolan-2-one is C=C1CC(C(C)(C)COCc2ccccc2)OC1=O.
What is the InChIKey of 3-methylidene-5-(2-methyl-1-phenylmethoxypropan-2-yl)oxolan-2-one?
The InChIKey is RNJMCXDXHQRNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-12-9-14(19-15(12)17)16(2,3)11-18-10-13-7-5-4-6-8-13/h4-8,14H,1,9-11H2,2-3H3.
What are the key properties of 3-methylidene-5-(2-methyl-1-phenylmethoxypropan-2-yl)oxolan-2-one?
3-methylidene-5-(2-methyl-1-phenylmethoxypropan-2-yl)oxolan-2-one has a molecular weight of 260.33 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-5-(2-methyl-1-phenylmethoxypropan-2-yl)oxolan-2-one is sourced from PubChem (CID 11817823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).