dimethyl cyclohexa-1,3-diene-1,4-dicarboxylate

C10H12O4 — CID 4166453

IUPACdimethyl cyclohexa-1,3-diene-1,4-dicarboxylate
SMILESCOC(=O)C1=CC=C(C(=O)OC)CC1
InChIInChI=1S/C10H12O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3,5H,4,6H2,1-2H3
InChIKeyOHMZFZHWICZJNJ-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.98
Rot. Bonds2

About dimethyl cyclohexa-1,3-diene-1,4-dicarboxylate

dimethyl cyclohexa-1,3-diene-1,4-dicarboxylate (PubChem CID 4166453) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is dimethyl cyclohexa-1,3-diene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl cyclohexa-1,3-diene-1,4-dicarboxylate
PubChem CID4166453
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Namedimethyl cyclohexa-1,3-diene-1,4-dicarboxylate
SMILESCOC(=O)C1=CC=C(C(=O)OC)CC1
InChIInChI=1S/C10H12O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3,5H,4,6H2,1-2H3
InChIKeyOHMZFZHWICZJNJ-UHFFFAOYSA-N
XLogP0.98
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 ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 549129
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3-Oxo-cyclohex-1-enecarboxylic acid methyl ester
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(E/Z)-2-Propyl-2-pentenoic Acid Methyl Ester
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CID 11768654
Ethyl cyclohexa-1,3-diene-1-carboxylate
CID 11094816
4-Methoxy-6-methyl-5-(3-oxobutyl)-2h-pyran-2-one
CID 102367320
Setosphapyrone C
CID 129884982
Setosphapyrone D
CID 139590085
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CID 12914774

Frequently Asked Questions

What is the IUPAC name of dimethyl cyclohexa-1,3-diene-1,4-dicarboxylate?
The IUPAC name of dimethyl cyclohexa-1,3-diene-1,4-dicarboxylate (CID 4166453) is dimethyl cyclohexa-1,3-diene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl cyclohexa-1,3-diene-1,4-dicarboxylate?
The canonical SMILES for dimethyl cyclohexa-1,3-diene-1,4-dicarboxylate is COC(=O)C1=CC=C(C(=O)OC)CC1.
What is the InChIKey of dimethyl cyclohexa-1,3-diene-1,4-dicarboxylate?
The InChIKey is OHMZFZHWICZJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3,5H,4,6H2,1-2H3.
What are the key properties of dimethyl cyclohexa-1,3-diene-1,4-dicarboxylate?
dimethyl cyclohexa-1,3-diene-1,4-dicarboxylate has a molecular weight of 196.20 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl cyclohexa-1,3-diene-1,4-dicarboxylate is sourced from PubChem (CID 4166453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).