dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate

C14H16O6 — CID 151006426

IUPACdimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate
SMILESCOC(=O)c1c(C)cc(OC(C)=O)c(C)c1C(=O)OC
InChIInChI=1S/C14H16O6/c1-7-6-10(20-9(3)15)8(2)12(14(17)19-5)11(7)13(16)18-4/h6H,1-5H3
InChIKeyLVEJQUSOTPXNED-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.80
Rot. Bonds3

About dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate

dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate (PubChem CID 151006426) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate
PubChem CID151006426
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Namedimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate
SMILESCOC(=O)c1c(C)cc(OC(C)=O)c(C)c1C(=O)OC
InChIInChI=1S/C14H16O6/c1-7-6-10(20-9(3)15)8(2)12(14(17)19-5)11(7)13(16)18-4/h6H,1-5H3
InChIKeyLVEJQUSOTPXNED-UHFFFAOYSA-N
XLogP1.80
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

acetyl acetate;dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate;dimethyl (1S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;dimethyl 4-hydroxy-3,6-dimethylbenzene-1,2-dicarboxylate;sulfuric acid
CID 162168634
methyl 2,3,4-trimethoxy-6-methylbenzoate
CID 59466592
methyl 2-iodo-4-methoxy-6-methylbenzoate
CID 131351829
methyl 3,6-dimethoxy-2-methylbenzoate
CID 10536412
methyl 2,4-bis(methoxymethoxy)-6-methylbenzoate
CID 59467126
trimethyl 4,5,6-trimethylbenzene-1,2,3-tricarboxylate
CID 58142568
methyl 3,4,5-triacetyloxybenzoate
CID 10924932
methyl 3,5-diacetyloxy-4-methoxybenzoate
CID 139070883
methyl 4-ethoxy-2,6-dimethylbenzoate
CID 82552476
(3-hydroxy-4-methoxycarbonyl-5-methylphenyl) 2,4-dihydroxy-3,6-dimethylbenzoate
CID 10593660
3-acetyloxy-2-methoxycarbonylbenzoic acid
CID 138974529
methyl 2-(methoxymethoxy)-4,6-dimethylbenzoate
CID 59467026

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate (CID 151006426) is dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate is COC(=O)c1c(C)cc(OC(C)=O)c(C)c1C(=O)OC.
What is the InChIKey of dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate?
The InChIKey is LVEJQUSOTPXNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c1-7-6-10(20-9(3)15)8(2)12(14(17)19-5)11(7)13(16)18-4/h6H,1-5H3.
What are the key properties of dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate?
dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate has a molecular weight of 280.28 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 151006426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).