dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane

C12H16O6 — CID 143693059

IUPACdimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane
SMILESCC.COC(=O)c1ccc(C(=O)OC)c(O)c1O
InChIInChI=1S/C10H10O6.C2H6/c1-15-9(13)5-3-4-6(10(14)16-2)8(12)7(5)11;1-2/h3-4,11-12H,1-2H3;1-2H3
InChIKeyYVKCHWJTMMDCMD-UHFFFAOYSA-N
MW256.25 g/mol
LogP1.70
Rot. Bonds2

About dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane

dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane (PubChem CID 143693059) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane.

Molecular Properties

Compound Namedimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane
PubChem CID143693059
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namedimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane
SMILESCC.COC(=O)c1ccc(C(=O)OC)c(O)c1O
InChIInChI=1S/C10H10O6.C2H6/c1-15-9(13)5-3-4-6(10(14)16-2)8(12)7(5)11;1-2/h3-4,11-12H,1-2H3;1-2H3
InChIKeyYVKCHWJTMMDCMD-UHFFFAOYSA-N
XLogP1.70
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 2,3-dihydroxy-4-methoxybenzoate
CID 11694090
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
2,3-dihydroxy-1-N,4-N-bis(2-methoxyethyl)benzene-1,4-dicarboxamide;dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate
CID 159716996
methyl 3-chloro-2-hydroxy-4-methylbenzoate
CID 131421304
methyl 3-bromo-4-chloro-2-hydroxybenzoate
CID 171027268
methyl 3-fluoro-2-hydroxy-4-iodobenzoate
CID 99769876
methyl 3-hydroxy-2,4-dimethylbenzoate
CID 118991641
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 4-chloro-3-hydroxy-2-methylbenzoate
CID 22559906
methyl 4-amino-3-hydroxy-2-methylbenzoate;hydrochloride
CID 155973615
methyl 2-amino-4-hydroxy-3-methylbenzoate
CID 131285630

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane?
The IUPAC name of dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane (CID 143693059) is dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane.
What is the SMILES notation for dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane?
The canonical SMILES for dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane is CC.COC(=O)c1ccc(C(=O)OC)c(O)c1O.
What is the InChIKey of dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane?
The InChIKey is YVKCHWJTMMDCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O6.C2H6/c1-15-9(13)5-3-4-6(10(14)16-2)8(12)7(5)11;1-2/h3-4,11-12H,1-2H3;1-2H3.
What are the key properties of dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane?
dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane has a molecular weight of 256.25 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane is sourced from PubChem (CID 143693059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).