dimethyl 2-(2,4,6-trimethylphenyl)propanedioate

C14H18O4 — CID 2786932

IUPACdimethyl 2-(2,4,6-trimethylphenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1c(C)cc(C)cc1C
InChIInChI=1S/C14H18O4/c1-8-6-9(2)11(10(3)7-8)12(13(15)17-4)14(16)18-5/h6-7,12H,1-5H3
InChIKeyAVIDDPYGCWGVBM-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.04
Rot. Bonds3

About dimethyl 2-(2,4,6-trimethylphenyl)propanedioate

dimethyl 2-(2,4,6-trimethylphenyl)propanedioate (PubChem CID 2786932) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is dimethyl 2-(2,4,6-trimethylphenyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2,4,6-trimethylphenyl)propanedioate
PubChem CID2786932
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namedimethyl 2-(2,4,6-trimethylphenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1c(C)cc(C)cc1C
InChIInChI=1S/C14H18O4/c1-8-6-9(2)11(10(3)7-8)12(13(15)17-4)14(16)18-5/h6-7,12H,1-5H3
InChIKeyAVIDDPYGCWGVBM-UHFFFAOYSA-N
XLogP2.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.04
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

methyl 2-(dimethylamino)-2-(2,4,6-trimethylphenyl)acetate
CID 116857090
dimethyl 2-[2,6-bis(ethenyl)-4-methylphenyl]propanedioate
CID 22082524
methyl 2-[amino-(2,4,6-trimethylphenyl)methyl]butanoate
CID 116945983
ethyl 2,2-bis(2,4,6-trimethylphenyl)acetate
CID 134847476
dilithium;2-(2,4,6-trimethylphenyl)propanedioate
CID 139411164
barium(2+);2-(2,4,6-trimethylphenyl)propanedioate
CID 153423889
dimethyl 2-[(2,4,6-trimethylphenyl)methyl]propanedioate
CID 94276263
methyl 4-amino-4-(2,4,6-trimethylphenyl)butanoate
CID 60862319
2-methoxy-2-(2,4,6-trimethylphenyl)acetic acid
CID 15709414
methyl 3-(2,4,6-trimethylphenyl)hexanoate
CID 112508703
methyl 3-amino-4-hydroxy-4-(2,4,6-trimethylphenyl)butanoate
CID 82348930
ethyl 2-amino-2-(2-methoxy-4,6-dimethylphenyl)acetate
CID 3904081

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2,4,6-trimethylphenyl)propanedioate?
The IUPAC name of dimethyl 2-(2,4,6-trimethylphenyl)propanedioate (CID 2786932) is dimethyl 2-(2,4,6-trimethylphenyl)propanedioate.
What is the SMILES notation for dimethyl 2-(2,4,6-trimethylphenyl)propanedioate?
The canonical SMILES for dimethyl 2-(2,4,6-trimethylphenyl)propanedioate is COC(=O)C(C(=O)OC)c1c(C)cc(C)cc1C.
What is the InChIKey of dimethyl 2-(2,4,6-trimethylphenyl)propanedioate?
The InChIKey is AVIDDPYGCWGVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-8-6-9(2)11(10(3)7-8)12(13(15)17-4)14(16)18-5/h6-7,12H,1-5H3.
What are the key properties of dimethyl 2-(2,4,6-trimethylphenyl)propanedioate?
dimethyl 2-(2,4,6-trimethylphenyl)propanedioate has a molecular weight of 250.29 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2,4,6-trimethylphenyl)propanedioate is sourced from PubChem (CID 2786932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).