dimethyl cyclohexa-1,5-diene-1,3-dicarboxylate

C10H12O4 — CID 10584037

IUPACdimethyl cyclohexa-1,5-diene-1,3-dicarboxylate
SMILESCOC(=O)C1=CC(C(=O)OC)CC=C1
InChIInChI=1S/C10H12O4/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2/h3-4,6,8H,5H2,1-2H3
InChIKeyHBSOLKDHXOKMMB-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.83
Rot. Bonds2

About dimethyl cyclohexa-1,5-diene-1,3-dicarboxylate

dimethyl cyclohexa-1,5-diene-1,3-dicarboxylate (PubChem CID 10584037) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is dimethyl cyclohexa-1,5-diene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl cyclohexa-1,5-diene-1,3-dicarboxylate
PubChem CID10584037
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Namedimethyl cyclohexa-1,5-diene-1,3-dicarboxylate
SMILESCOC(=O)C1=CC(C(=O)OC)CC=C1
InChIInChI=1S/C10H12O4/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2/h3-4,6,8H,5H2,1-2H3
InChIKeyHBSOLKDHXOKMMB-UHFFFAOYSA-N
XLogP0.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 5-methylcyclohexa-1,5-diene-1,3-dicarboxylate
CID 158390724
methyl 4-hydroxycyclohexa-2,4-diene-1-carboxylate
CID 149128218
methyl 3-(hydroxymethyl)cyclopenta-1,4-diene-1-carboxylate
CID 130129749
methyl 3-hydroxy-4-methylidenecyclohexa-1,5-diene-1-carboxylate
CID 91354029
methyl 3-iodo-4-oxocyclohexa-1,5-diene-1-carboxylate
CID 141342979
methyl (2S)-6-oxo-2,3-dihydro-1H-pyridine-2-carboxylate
CID 15233513
methyl 4-fluoro-3-hydroxycyclohexa-1,5-diene-1-carboxylate
CID 58566474
methyl 3-formylcyclobut-2-ene-1-carboxylate
CID 171034915
methyl (3aR,7aS)-spiro[3a,7a-dihydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 11230440
methyl 3-amino-4-chlorocyclohexa-2,4-diene-1-carboxylate
CID 163910502
methyl 2-oxo-6-sulfanylcyclohex-3-ene-1-carboxylate
CID 145293977
methyl 6-hydroxy-7-methylbicyclo[4.1.0]hepta-2,4-diene-3-carboxylate
CID 123256683

Frequently Asked Questions

What is the IUPAC name of dimethyl cyclohexa-1,5-diene-1,3-dicarboxylate?
The IUPAC name of dimethyl cyclohexa-1,5-diene-1,3-dicarboxylate (CID 10584037) is dimethyl cyclohexa-1,5-diene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl cyclohexa-1,5-diene-1,3-dicarboxylate?
The canonical SMILES for dimethyl cyclohexa-1,5-diene-1,3-dicarboxylate is COC(=O)C1=CC(C(=O)OC)CC=C1.
What is the InChIKey of dimethyl cyclohexa-1,5-diene-1,3-dicarboxylate?
The InChIKey is HBSOLKDHXOKMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2/h3-4,6,8H,5H2,1-2H3.
What are the key properties of dimethyl cyclohexa-1,5-diene-1,3-dicarboxylate?
dimethyl cyclohexa-1,5-diene-1,3-dicarboxylate has a molecular weight of 196.20 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl cyclohexa-1,5-diene-1,3-dicarboxylate is sourced from PubChem (CID 10584037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).