dimethyl cyclohex-4-ene-1,2-dicarboxylate

C10H14O4 — CID 24124

IUPACdimethyl cyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)C1CC=CCC1C(=O)OC
InChIInChI=1S/C10H14O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-4,7-8H,5-6H2,1-2H3
InChIKeyDVVAGRMJGUQHLI-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.91
Rot. Bonds2

About dimethyl cyclohex-4-ene-1,2-dicarboxylate

dimethyl cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 24124) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is dimethyl cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl cyclohex-4-ene-1,2-dicarboxylate
PubChem CID24124
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namedimethyl cyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)C1CC=CCC1C(=O)OC
InChIInChI=1S/C10H14O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-4,7-8H,5-6H2,1-2H3
InChIKeyDVVAGRMJGUQHLI-UHFFFAOYSA-N
XLogP0.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.91
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

Tetrahydrophthalic anhydride
CID 6810
Tetrahydrophthalic acid
CID 16823
Tetrahydrophthalic anhydride, cis-
CID 98495
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4-methyl-
CID 95332
3-Cyclohexene-1-carboxylic acid, methyl ester
CID 96926
4-Cyclohexene-1,2-dicarboxylic acid, cis-
CID 504243
1,2-Bis(2-ethylhexyl) 4-cyclohexene-1,2-dicarboxylate
CID 520413
3-Cyclohexene-1-carboxylic acid, ethyl ester
CID 85803
3-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
CID 12082921
3,6-Dimethylcyclohex-4-ene-1,2-dicarboxylic acid
CID 2832711
1,2-Di-2-propen-1-yl 4-cyclohexene-1,2-dicarboxylate
CID 101155
6-Methoxycarbonyl-3-cyclohexene-1-carboxylic acid
CID 139522

Frequently Asked Questions

What is the IUPAC name of dimethyl cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl cyclohex-4-ene-1,2-dicarboxylate (CID 24124) is dimethyl cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl cyclohex-4-ene-1,2-dicarboxylate is COC(=O)C1CC=CCC1C(=O)OC.
What is the InChIKey of dimethyl cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is DVVAGRMJGUQHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of dimethyl cyclohex-4-ene-1,2-dicarboxylate?
dimethyl cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 198.22 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 24124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).