dimethyl 3,6-dimethoxycyclohexa-1,4-diene-1,2-dicarboxylate

C12H16O6 — CID 15577366

IUPACdimethyl 3,6-dimethoxycyclohexa-1,4-diene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(OC)C=CC1OC
InChIInChI=1S/C12H16O6/c1-15-7-5-6-8(16-2)10(12(14)18-4)9(7)11(13)17-3/h5-8H,1-4H3
InChIKeyDHRXNSJPMWPVEP-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.23
Rot. Bonds4

About dimethyl 3,6-dimethoxycyclohexa-1,4-diene-1,2-dicarboxylate

dimethyl 3,6-dimethoxycyclohexa-1,4-diene-1,2-dicarboxylate (PubChem CID 15577366) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is dimethyl 3,6-dimethoxycyclohexa-1,4-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,6-dimethoxycyclohexa-1,4-diene-1,2-dicarboxylate
PubChem CID15577366
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namedimethyl 3,6-dimethoxycyclohexa-1,4-diene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(OC)C=CC1OC
InChIInChI=1S/C12H16O6/c1-15-7-5-6-8(16-2)10(12(14)18-4)9(7)11(13)17-3/h5-8H,1-4H3
InChIKeyDHRXNSJPMWPVEP-UHFFFAOYSA-N
XLogP0.23
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tetramethyl cyclohexa-2,5-diene-1,2,3,4-tetracarboxylate
CID 101243540
dimethyl tetracyclo[4.2.2.22,5.01,6]dodeca-3,7,9,11-tetraene-3,4-dicarboxylate
CID 596148
dimethyl (1S,2R,5R,6S)-3,4-dichlorotricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate
CID 98398605
dimethyl (1S,4R,7S,8S)-7,8-diacetyloxybicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 11823946
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
dimethyl (1S,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 124541983
(1R,2R,3S,4R,7S,8S,9R,10R)-6-methoxycarbonylpentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5-carboxylic acid
CID 98556535
methyl 3-methoxycyclohexa-1,4-diene-1-carboxylate
CID 13082853
methyl 1H-imidazole-5-carboxylate;hydrochloride
CID 45116490
(111C)methyl pyridine-3-carboxylate
CID 11309537
tetramethyl heptacyclo[14.6.2.25,12.02,15.04,13.06,11.017,22]hexacosa-2(15),3,6,8,10,13,17,19,21,23,25-undecaene-23,24,25,26-tetracarboxylate
CID 44725155
methyl 3-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 147502721

Frequently Asked Questions

What is the IUPAC name of dimethyl 3,6-dimethoxycyclohexa-1,4-diene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3,6-dimethoxycyclohexa-1,4-diene-1,2-dicarboxylate (CID 15577366) is dimethyl 3,6-dimethoxycyclohexa-1,4-diene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3,6-dimethoxycyclohexa-1,4-diene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3,6-dimethoxycyclohexa-1,4-diene-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(OC)C=CC1OC.
What is the InChIKey of dimethyl 3,6-dimethoxycyclohexa-1,4-diene-1,2-dicarboxylate?
The InChIKey is DHRXNSJPMWPVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c1-15-7-5-6-8(16-2)10(12(14)18-4)9(7)11(13)17-3/h5-8H,1-4H3.
What are the key properties of dimethyl 3,6-dimethoxycyclohexa-1,4-diene-1,2-dicarboxylate?
dimethyl 3,6-dimethoxycyclohexa-1,4-diene-1,2-dicarboxylate has a molecular weight of 256.25 g/mol, XLogP of 0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,6-dimethoxycyclohexa-1,4-diene-1,2-dicarboxylate is sourced from PubChem (CID 15577366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).