dimethyl cyclohexa-1,4-diene-1,2-dicarboxylate

C10H12O4 — CID 595881

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

About dimethyl cyclohexa-1,4-diene-1,2-dicarboxylate

dimethyl cyclohexa-1,4-diene-1,2-dicarboxylate (PubChem CID 595881) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is dimethyl cyclohexa-1,4-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl cyclohexa-1,4-diene-1,2-dicarboxylate
PubChem CID595881
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Namedimethyl cyclohexa-1,4-diene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CC=CC1
InChIInChI=1S/C10H12O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-4H,5-6H2,1-2H3
InChIKeyLHDSILFDQOEEGI-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Hexenoic acid, 2-methyl-, methyl ester, (2E)-
CID 5364816
Methyl 3-methyl-2-hexenoate
CID 574152
Dimethyl 3-methylglutaconate
CID 5372585
Dimethyl 2-ethyl-3-methylmaleate
CID 5373405
Methyl cyclohexa-1,4-diene-1-carboxylate
CID 297201
1,4-Cyclohexadiene-1,2-dicarboxylic anhydride
CID 138348
Dimethyl 2-ethyl-3-methylbut-2-enedioate
CID 593028
Dimethyl 3-methylpent-2-enedioate
CID 103619
Methyl Cyclopenta-1,3-diene-1-carboxylate
CID 244179
cis-2-Pentenedioate, 3-methyl, dimethyl ester
CID 6032245
2-Hexenoic acid, 2-methyl-, methyl ester, (Z)-
CID 544381
(E)-Dimethyl hex-2-enedioate
CID 5372577

Frequently Asked Questions

What is the IUPAC name of dimethyl cyclohexa-1,4-diene-1,2-dicarboxylate?
The IUPAC name of dimethyl cyclohexa-1,4-diene-1,2-dicarboxylate (CID 595881) is dimethyl cyclohexa-1,4-diene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl cyclohexa-1,4-diene-1,2-dicarboxylate?
The canonical SMILES for dimethyl cyclohexa-1,4-diene-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)CC=CC1.
What is the InChIKey of dimethyl cyclohexa-1,4-diene-1,2-dicarboxylate?
The InChIKey is LHDSILFDQOEEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-4H,5-6H2,1-2H3.
What are the key properties of dimethyl cyclohexa-1,4-diene-1,2-dicarboxylate?
dimethyl cyclohexa-1,4-diene-1,2-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-1,4-diene-1,2-dicarboxylate is sourced from PubChem (CID 595881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).