dimethyl 3-ethylcyclohexa-1,4-diene-1,2-dicarboxylate

C12H16O4 — CID 101441624

IUPACdimethyl 3-ethylcyclohexa-1,4-diene-1,2-dicarboxylate
SMILESCCC1C=CCC(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C12H16O4/c1-4-8-6-5-7-9(11(13)15-2)10(8)12(14)16-3/h5-6,8H,4,7H2,1-3H3
InChIKeyCQKXIDQTYIQUHW-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.62
Rot. Bonds3

About dimethyl 3-ethylcyclohexa-1,4-diene-1,2-dicarboxylate

dimethyl 3-ethylcyclohexa-1,4-diene-1,2-dicarboxylate (PubChem CID 101441624) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is dimethyl 3-ethylcyclohexa-1,4-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-ethylcyclohexa-1,4-diene-1,2-dicarboxylate
PubChem CID101441624
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namedimethyl 3-ethylcyclohexa-1,4-diene-1,2-dicarboxylate
SMILESCCC1C=CCC(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C12H16O4/c1-4-8-6-5-7-9(11(13)15-2)10(8)12(14)16-3/h5-6,8H,4,7H2,1-3H3
InChIKeyCQKXIDQTYIQUHW-UHFFFAOYSA-N
XLogP1.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.62
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

methyl (8S,8aR)-8-ethyl-1,2,3,5,8,8a-hexahydroazulene-4-carboxylate
CID 138971569
methyl 5-ethylcyclopenta-1,3-diene-1-carboxylate
CID 176533311
methyl 3-methoxycyclohexa-1,4-diene-1-carboxylate
CID 13082853
dimethyl 3,6-dimethoxycyclohexa-1,4-diene-1,2-dicarboxylate
CID 15577366
dimethyl (1S,4R,7S,8S)-7,8-diacetyloxybicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 11823946
1-O,2-O-diethyl 4-O,5-O-dimethyl cyclohexa-1,4-diene-1,2,4,5-tetracarboxylate
CID 134086921
dimethyl (1R,8S,11R,14S)-tetracyclo[6.5.1.02,7.011,14]tetradeca-3,6,9,12-tetraene-3,4-dicarboxylate
CID 117069482
hexamethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),11,15(20),17-hexaene-4,5,11,12,17,18-hexacarboxylate
CID 13068956
tetramethyl cyclohexa-2,5-diene-1,2,3,4-tetracarboxylate
CID 101243540
1-O-ethyl 3-O-methyl 2-ethylcyclopenta-1,3-diene-1,3-dicarboxylate
CID 58557119
dimethyl 3-hexylcyclobutene-1,2-dicarboxylate
CID 11075996
dimethyl 3-tert-butylcyclobutene-1,2-dicarboxylate
CID 100947328

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-ethylcyclohexa-1,4-diene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-ethylcyclohexa-1,4-diene-1,2-dicarboxylate (CID 101441624) is dimethyl 3-ethylcyclohexa-1,4-diene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-ethylcyclohexa-1,4-diene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-ethylcyclohexa-1,4-diene-1,2-dicarboxylate is CCC1C=CCC(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of dimethyl 3-ethylcyclohexa-1,4-diene-1,2-dicarboxylate?
The InChIKey is CQKXIDQTYIQUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-4-8-6-5-7-9(11(13)15-2)10(8)12(14)16-3/h5-6,8H,4,7H2,1-3H3.
What are the key properties of dimethyl 3-ethylcyclohexa-1,4-diene-1,2-dicarboxylate?
dimethyl 3-ethylcyclohexa-1,4-diene-1,2-dicarboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-ethylcyclohexa-1,4-diene-1,2-dicarboxylate is sourced from PubChem (CID 101441624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).