methyl 4-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate

C19H24O5 — CID 2955663

IUPACmethyl 4-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
SMILESCOC(=O)C1C(=O)OC(C)(C)C1C(C)C(=O)c1ccc(C)cc1C
InChIInChI=1S/C19H24O5/c1-10-7-8-13(11(2)9-10)16(20)12(3)15-14(17(21)23-6)18(22)24-19(15,4)5/h7-9,12,14-15H,1-6H3
InChIKeyHKYWYQFLSBJREX-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.86
Rot. Bonds4

About methyl 4-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate

methyl 4-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate (PubChem CID 2955663) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is methyl 4-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
PubChem CID2955663
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Namemethyl 4-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
SMILESCOC(=O)C1C(=O)OC(C)(C)C1C(C)C(=O)c1ccc(C)cc1C
InChIInChI=1S/C19H24O5/c1-10-7-8-13(11(2)9-10)16(20)12(3)15-14(17(21)23-6)18(22)24-19(15,4)5/h7-9,12,14-15H,1-6H3
InChIKeyHKYWYQFLSBJREX-UHFFFAOYSA-N
XLogP2.86
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R,4R)-4-[(2S)-1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
CID 98261507
methyl (3R,4R)-4-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
CID 7086830
methyl (3R,4S)-5,5-dimethyl-2-oxo-4-[(2S)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate
CID 7087006
ethyl (3S,4R)-5,5-dimethyl-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate
CID 6546527
methyl (3R,4S,5S)-5-methoxy-4-[methoxy-(4-methylphenyl)methyl]-5-methyl-2-oxooxolane-3-carboxylate
CID 10782075
4-(2,4-dimethylphenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414229
2-(tert-butylamino)-1-(2,4-dimethylphenyl)propan-1-one
CID 82100526
1-(2,4-dimethylphenyl)-2-(3-methoxypropylamino)propan-1-one
CID 82100519
methyl 4-(2,4-dimethylphenyl)-3-(2-methylpropylamino)-4-oxobutanoate
CID 82349748
1-(2,4-dimethylphenyl)-2-methoxypentan-1-one
CID 116708065
methyl 1-(2,4-dimethylbenzoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 115971329
1-(2,4-dimethylphenyl)-2-(3-ethoxypropylamino)propan-1-one
CID 82100560

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate?
The IUPAC name of methyl 4-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate (CID 2955663) is methyl 4-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for methyl 4-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for methyl 4-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate is COC(=O)C1C(=O)OC(C)(C)C1C(C)C(=O)c1ccc(C)cc1C.
What is the InChIKey of methyl 4-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate?
The InChIKey is HKYWYQFLSBJREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O5/c1-10-7-8-13(11(2)9-10)16(20)12(3)15-14(17(21)23-6)18(22)24-19(15,4)5/h7-9,12,14-15H,1-6H3.
What are the key properties of methyl 4-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate?
methyl 4-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 2955663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).