ethyl 3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylate

C17H22O4 — CID 106469828

IUPACethyl 3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylate
SMILESCCOC(=O)C1(Cc2c(C)cccc2C)COCCC1=O
InChIInChI=1S/C17H22O4/c1-4-21-16(19)17(11-20-9-8-15(17)18)10-14-12(2)6-5-7-13(14)3/h5-7H,4,8-11H2,1-3H3
InChIKeyPPPLQHAWOWQXOL-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.38
Rot. Bonds4

About ethyl 3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylate

ethyl 3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylate (PubChem CID 106469828) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is ethyl 3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylate
PubChem CID106469828
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Nameethyl 3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylate
SMILESCCOC(=O)C1(Cc2c(C)cccc2C)COCCC1=O
InChIInChI=1S/C17H22O4/c1-4-21-16(19)17(11-20-9-8-15(17)18)10-14-12(2)6-5-7-13(14)3/h5-7H,4,8-11H2,1-3H3
InChIKeyPPPLQHAWOWQXOL-UHFFFAOYSA-N
XLogP2.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(2-methylphenyl)methyl]-4-oxooxane-3-carboxylate
CID 106469647
3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106470131
ethyl 3-[(4-bromo-2-fluorophenyl)methyl]-4-oxooxane-3-carboxylate
CID 106469689
ethyl 3-[(2-chloro-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylate
CID 106469684
ethyl 3-(2-ethoxyethyl)-4-oxooxane-3-carboxylate
CID 106469759
ethyl 3-(4-hydroxybutyl)-4-oxooxane-3-carboxylate
CID 106469721
ethyl 3-(2,3-dihydroxypropyl)-4-oxooxane-3-carboxylate
CID 106469748
ethyl 3-(4-methylpentyl)-4-oxooxane-3-carboxylate
CID 106469799
ethyl 4-oxo-3-[2-(trifluoromethoxy)ethyl]oxane-3-carboxylate
CID 106469773
3-[(2,6-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106469877
ethyl 3-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-oxooxane-3-carboxylate
CID 106469794
ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10445323

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylate?
The IUPAC name of ethyl 3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylate (CID 106469828) is ethyl 3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylate.
What is the SMILES notation for ethyl 3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylate?
The canonical SMILES for ethyl 3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylate is CCOC(=O)C1(Cc2c(C)cccc2C)COCCC1=O.
What is the InChIKey of ethyl 3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylate?
The InChIKey is PPPLQHAWOWQXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-4-21-16(19)17(11-20-9-8-15(17)18)10-14-12(2)6-5-7-13(14)3/h5-7H,4,8-11H2,1-3H3.
What are the key properties of ethyl 3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylate?
ethyl 3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylate is sourced from PubChem (CID 106469828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).