dimethyl 6-(hydroxymethyl)cyclohepta-1,3,6-triene-1,3-dicarboxylate

C12H14O5 — CID 143654839

IUPACdimethyl 6-(hydroxymethyl)cyclohepta-1,3,6-triene-1,3-dicarboxylate
SMILESCOC(=O)C1=CCC(CO)=CC(C(=O)OC)=C1
InChIInChI=1S/C12H14O5/c1-16-11(14)9-4-3-8(7-13)5-10(6-9)12(15)17-2/h4-6,13H,3,7H2,1-2H3
InChIKeyDKVGIKKPACTPGE-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.51
Rot. Bonds3

About dimethyl 6-(hydroxymethyl)cyclohepta-1,3,6-triene-1,3-dicarboxylate

dimethyl 6-(hydroxymethyl)cyclohepta-1,3,6-triene-1,3-dicarboxylate (PubChem CID 143654839) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is dimethyl 6-(hydroxymethyl)cyclohepta-1,3,6-triene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-(hydroxymethyl)cyclohepta-1,3,6-triene-1,3-dicarboxylate
PubChem CID143654839
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namedimethyl 6-(hydroxymethyl)cyclohepta-1,3,6-triene-1,3-dicarboxylate
SMILESCOC(=O)C1=CCC(CO)=CC(C(=O)OC)=C1
InChIInChI=1S/C12H14O5/c1-16-11(14)9-4-3-8(7-13)5-10(6-9)12(15)17-2/h4-6,13H,3,7H2,1-2H3
InChIKeyDKVGIKKPACTPGE-UHFFFAOYSA-N
XLogP0.51
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-oxo-1,3-dihydroazepine-5-carboxylate
CID 14983558
4-(hydroxymethyl)-2,7-dimethoxycyclohepta-1,3,6-trien-1-ol
CID 143297281
methyl 4-(bromomethylidene)cyclohexa-1,5-diene-1-carboxylate
CID 139946039
methyl 6-(hydroxymethyl)-5H-cyclopenta[b]pyridine-4-carboxylate
CID 147773353
methyl 5-amino-4-methyl-4-(methylamino)cyclohexa-1,5-diene-1-carboxylate
CID 170948209
methyl 4-(hydroxymethyl)-2-propan-2-ylbenzoate
CID 171784166
methyl 1-hydroxy-4-(hydroxymethyl)-2-oxocyclopent-3-ene-1-carboxylate
CID 58389353
methyl 5-chloro-4-hydroperoxy-4-methoxycyclohexa-1,5-diene-1-carboxylate
CID 172691204
methyl 3-methylcyclohexa-1,3-diene-1-carboxylate
CID 12533909
methyl 5-methylcyclohepta-1,4,6-triene-1-carboxylate
CID 143390279
methyl 4-methoxy-5-(pyrrolidin-1-ylmethyl)cyclohepta-1,4,6-triene-1-carboxylate
CID 143408271
methyl 3-(cyclopropen-1-yl)propanoate
CID 159965335

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-(hydroxymethyl)cyclohepta-1,3,6-triene-1,3-dicarboxylate?
The IUPAC name of dimethyl 6-(hydroxymethyl)cyclohepta-1,3,6-triene-1,3-dicarboxylate (CID 143654839) is dimethyl 6-(hydroxymethyl)cyclohepta-1,3,6-triene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-(hydroxymethyl)cyclohepta-1,3,6-triene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 6-(hydroxymethyl)cyclohepta-1,3,6-triene-1,3-dicarboxylate is COC(=O)C1=CCC(CO)=CC(C(=O)OC)=C1.
What is the InChIKey of dimethyl 6-(hydroxymethyl)cyclohepta-1,3,6-triene-1,3-dicarboxylate?
The InChIKey is DKVGIKKPACTPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-16-11(14)9-4-3-8(7-13)5-10(6-9)12(15)17-2/h4-6,13H,3,7H2,1-2H3.
What are the key properties of dimethyl 6-(hydroxymethyl)cyclohepta-1,3,6-triene-1,3-dicarboxylate?
dimethyl 6-(hydroxymethyl)cyclohepta-1,3,6-triene-1,3-dicarboxylate has a molecular weight of 238.24 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-(hydroxymethyl)cyclohepta-1,3,6-triene-1,3-dicarboxylate is sourced from PubChem (CID 143654839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).