(3S)-5,5-dimethyl-3-(2-methylphenyl)-3-propanoyloxolan-2-one

C16H20O3 — CID 135007085

IUPAC(3S)-5,5-dimethyl-3-(2-methylphenyl)-3-propanoyloxolan-2-one
SMILESCCC(=O)[C@@]1(c2ccccc2C)CC(C)(C)OC1=O
InChIInChI=1S/C16H20O3/c1-5-13(17)16(10-15(3,4)19-14(16)18)12-9-7-6-8-11(12)2/h6-9H,5,10H2,1-4H3/t16-/m0/s1
InChIKeyGAWZVTYLBIXFLK-INIZCTEOSA-N
MW260.33 g/mol
LogP2.94
Rot. Bonds3

About (3S)-5,5-dimethyl-3-(2-methylphenyl)-3-propanoyloxolan-2-one

(3S)-5,5-dimethyl-3-(2-methylphenyl)-3-propanoyloxolan-2-one (PubChem CID 135007085) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (3S)-5,5-dimethyl-3-(2-methylphenyl)-3-propanoyloxolan-2-one.

Molecular Properties

Compound Name(3S)-5,5-dimethyl-3-(2-methylphenyl)-3-propanoyloxolan-2-one
PubChem CID135007085
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(3S)-5,5-dimethyl-3-(2-methylphenyl)-3-propanoyloxolan-2-one
SMILESCCC(=O)[C@@]1(c2ccccc2C)CC(C)(C)OC1=O
InChIInChI=1S/C16H20O3/c1-5-13(17)16(10-15(3,4)19-14(16)18)12-9-7-6-8-11(12)2/h6-9H,5,10H2,1-4H3/t16-/m0/s1
InChIKeyGAWZVTYLBIXFLK-INIZCTEOSA-N
XLogP2.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-methylphenyl)piperidin-4-yl]propan-1-one
CID 82289312
1-(1-hydroxy-2,2-dimethyl-3H-inden-1-yl)propan-1-one
CID 12992269
ethyl 2,2-dimethylspiro[3H-chromene-4,3'-oxirane]-2'-carboxylate
CID 81136584
3-(2-methylphenyl)bicyclo[1.1.1]pentane-1-carboxylic acid
CID 131697853
ethyl 3-methyl-3-(2-methylphenyl)-2-propyloxirane-2-carboxylate
CID 83048631
4-(diethylamino)-2,2-dimethyl-3H-chromene-4-carbonitrile
CID 81142401
trans-2-methylpropyl (1R,2S)-1,2-dimethyl-2-(2-methylphenyl)cyclopropane-1-carboxylate
CID 146167294
2-[4-(ethylamino)-2,2-dimethyl-3H-chromen-4-yl]acetamide
CID 81142408
methyl (2R,4R)-2-methyl-2-(2-methylphenyl)-1,3-dioxolane-4-carboxylate
CID 175000111
butyl 2-methylbenzoate;2,2-dimethyloxirane
CID 174759661
2-[1-(2-methylphenyl)cyclobutyl]acetic acid
CID 83687028
1-(1-amino-2,3-dihydroinden-1-yl)propan-1-one
CID 70096888

Frequently Asked Questions

What is the IUPAC name of (3S)-5,5-dimethyl-3-(2-methylphenyl)-3-propanoyloxolan-2-one?
The IUPAC name of (3S)-5,5-dimethyl-3-(2-methylphenyl)-3-propanoyloxolan-2-one (CID 135007085) is (3S)-5,5-dimethyl-3-(2-methylphenyl)-3-propanoyloxolan-2-one.
What is the SMILES notation for (3S)-5,5-dimethyl-3-(2-methylphenyl)-3-propanoyloxolan-2-one?
The canonical SMILES for (3S)-5,5-dimethyl-3-(2-methylphenyl)-3-propanoyloxolan-2-one is CCC(=O)[C@@]1(c2ccccc2C)CC(C)(C)OC1=O.
What is the InChIKey of (3S)-5,5-dimethyl-3-(2-methylphenyl)-3-propanoyloxolan-2-one?
The InChIKey is GAWZVTYLBIXFLK-INIZCTEOSA-N. The full InChI is InChI=1S/C16H20O3/c1-5-13(17)16(10-15(3,4)19-14(16)18)12-9-7-6-8-11(12)2/h6-9H,5,10H2,1-4H3/t16-/m0/s1.
What are the key properties of (3S)-5,5-dimethyl-3-(2-methylphenyl)-3-propanoyloxolan-2-one?
(3S)-5,5-dimethyl-3-(2-methylphenyl)-3-propanoyloxolan-2-one has a molecular weight of 260.33 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5,5-dimethyl-3-(2-methylphenyl)-3-propanoyloxolan-2-one is sourced from PubChem (CID 135007085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).