dimethyl 3-hydroxycyclohepta-2,7-diene-1,2-dicarboxylate

C11H14O5 — CID 54697436

IUPACdimethyl 3-hydroxycyclohepta-2,7-diene-1,2-dicarboxylate
SMILESCOC(=O)C1=CCCCC(O)=C1C(=O)OC
InChIInChI=1S/C11H14O5/c1-15-10(13)7-5-3-4-6-8(12)9(7)11(14)16-2/h5,12H,3-4,6H2,1-2H3
InChIKeyCCRHLYNVGLCGOJ-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.25
Rot. Bonds2

About dimethyl 3-hydroxycyclohepta-2,7-diene-1,2-dicarboxylate

dimethyl 3-hydroxycyclohepta-2,7-diene-1,2-dicarboxylate (PubChem CID 54697436) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is dimethyl 3-hydroxycyclohepta-2,7-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-hydroxycyclohepta-2,7-diene-1,2-dicarboxylate
PubChem CID54697436
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namedimethyl 3-hydroxycyclohepta-2,7-diene-1,2-dicarboxylate
SMILESCOC(=O)C1=CCCCC(O)=C1C(=O)OC
InChIInChI=1S/C11H14O5/c1-15-10(13)7-5-3-4-6-8(12)9(7)11(14)16-2/h5,12H,3-4,6H2,1-2H3
InChIKeyCCRHLYNVGLCGOJ-UHFFFAOYSA-N
XLogP1.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-hydroxycyclohepta-2,7-diene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-hydroxycyclohepta-2,7-diene-1,2-dicarboxylate (CID 54697436) is dimethyl 3-hydroxycyclohepta-2,7-diene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-hydroxycyclohepta-2,7-diene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-hydroxycyclohepta-2,7-diene-1,2-dicarboxylate is COC(=O)C1=CCCCC(O)=C1C(=O)OC.
What is the InChIKey of dimethyl 3-hydroxycyclohepta-2,7-diene-1,2-dicarboxylate?
The InChIKey is CCRHLYNVGLCGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-15-10(13)7-5-3-4-6-8(12)9(7)11(14)16-2/h5,12H,3-4,6H2,1-2H3.
What are the key properties of dimethyl 3-hydroxycyclohepta-2,7-diene-1,2-dicarboxylate?
dimethyl 3-hydroxycyclohepta-2,7-diene-1,2-dicarboxylate has a molecular weight of 226.23 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-hydroxycyclohepta-2,7-diene-1,2-dicarboxylate is sourced from PubChem (CID 54697436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).