dimethyl 2-hydroxy-7-methylcyclohepta-1,3,5-triene-1,3-dicarboxylate

C12H14O5 — CID 143220764

IUPACdimethyl 2-hydroxy-7-methylcyclohepta-1,3,5-triene-1,3-dicarboxylate
SMILESCOC(=O)C1=CC=CC(C)C(C(=O)OC)=C1O
InChIInChI=1S/C12H14O5/c1-7-5-4-6-8(11(14)16-2)10(13)9(7)12(15)17-3/h4-7,13H,1-3H3
InChIKeySPHBDNKPECVTOQ-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.28
Rot. Bonds2

About dimethyl 2-hydroxy-7-methylcyclohepta-1,3,5-triene-1,3-dicarboxylate

dimethyl 2-hydroxy-7-methylcyclohepta-1,3,5-triene-1,3-dicarboxylate (PubChem CID 143220764) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is dimethyl 2-hydroxy-7-methylcyclohepta-1,3,5-triene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-hydroxy-7-methylcyclohepta-1,3,5-triene-1,3-dicarboxylate
PubChem CID143220764
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namedimethyl 2-hydroxy-7-methylcyclohepta-1,3,5-triene-1,3-dicarboxylate
SMILESCOC(=O)C1=CC=CC(C)C(C(=O)OC)=C1O
InChIInChI=1S/C12H14O5/c1-7-5-4-6-8(11(14)16-2)10(13)9(7)12(15)17-3/h4-7,13H,1-3H3
InChIKeySPHBDNKPECVTOQ-UHFFFAOYSA-N
XLogP1.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-hydroxy-7-methylcyclohepta-1,3,5-triene-1,3-dicarboxylate?
The IUPAC name of dimethyl 2-hydroxy-7-methylcyclohepta-1,3,5-triene-1,3-dicarboxylate (CID 143220764) is dimethyl 2-hydroxy-7-methylcyclohepta-1,3,5-triene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 2-hydroxy-7-methylcyclohepta-1,3,5-triene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 2-hydroxy-7-methylcyclohepta-1,3,5-triene-1,3-dicarboxylate is COC(=O)C1=CC=CC(C)C(C(=O)OC)=C1O.
What is the InChIKey of dimethyl 2-hydroxy-7-methylcyclohepta-1,3,5-triene-1,3-dicarboxylate?
The InChIKey is SPHBDNKPECVTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-7-5-4-6-8(11(14)16-2)10(13)9(7)12(15)17-3/h4-7,13H,1-3H3.
What are the key properties of dimethyl 2-hydroxy-7-methylcyclohepta-1,3,5-triene-1,3-dicarboxylate?
dimethyl 2-hydroxy-7-methylcyclohepta-1,3,5-triene-1,3-dicarboxylate has a molecular weight of 238.24 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-hydroxy-7-methylcyclohepta-1,3,5-triene-1,3-dicarboxylate is sourced from PubChem (CID 143220764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).