Dimethyl cyclohex-4-ene-1,3-dicarboxylate

C10H14O4 — CID 297199

IUPACdimethyl cyclohex-4-ene-1,3-dicarboxylate
SMILESCOC(=O)C1CC=CC(C1)C(=O)OC
InChIInChI=1S/C10H14O4/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2/h3-4,7-8H,5-6H2,1-2H3
InChIKeyFMEGVOCGASPFSX-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.20
Rot. Bonds4

About Dimethyl cyclohex-4-ene-1,3-dicarboxylate

Dimethyl cyclohex-4-ene-1,3-dicarboxylate (PubChem CID 297199) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is dimethyl cyclohex-4-ene-1,3-dicarboxylate.

Molecular Properties

Compound NameDimethyl cyclohex-4-ene-1,3-dicarboxylate
PubChem CID297199
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namedimethyl cyclohex-4-ene-1,3-dicarboxylate
SMILESCOC(=O)C1CC=CC(C1)C(=O)OC
InChIInChI=1S/C10H14O4/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2/h3-4,7-8H,5-6H2,1-2H3
InChIKeyFMEGVOCGASPFSX-UHFFFAOYSA-N
XLogP1.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity257

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.20
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

3-Cyclohexene-1-carboxylic acid, methyl ester
CID 96926
Methyl cyclohex-2-ene-1-carboxylate
CID 11007985
Methyl cyclopent-2-ene-1-acetate
CID 89261
Cyclohex-4-ene-1,3-dicarboxylic acid
CID 297208
3-Cyclohexene-1,2-dicarboxylic acid, dimethyl ester
CID 556607
Ethyl cyclohex-2-ene-1-carboxylate
CID 297202
Methyl (1R,5S)-5-methylcyclohex-3-ene-1-carboxylate
CID 71403649
Methyl (1R)-cyclohex-3-ene-1-carboxylate
CID 11367040
Methyl 5-methylcyclohex-3-ene-1-carboxylate
CID 13225039
Dimethyl cyclohex-2-ene-1,4-dicarboxylate
CID 59071935
(S)-Methyl2-(cyclopent-2-en-1-yl)acetate
CID 92274383
methyl (1S)-cyclohex-2-ene-1-carboxylate
CID 92982977

Frequently Asked Questions

What is the IUPAC name of Dimethyl cyclohex-4-ene-1,3-dicarboxylate?
The IUPAC name of Dimethyl cyclohex-4-ene-1,3-dicarboxylate (CID 297199) is dimethyl cyclohex-4-ene-1,3-dicarboxylate.
What is the SMILES notation for Dimethyl cyclohex-4-ene-1,3-dicarboxylate?
The canonical SMILES for Dimethyl cyclohex-4-ene-1,3-dicarboxylate is COC(=O)C1CC=CC(C1)C(=O)OC.
What is the InChIKey of Dimethyl cyclohex-4-ene-1,3-dicarboxylate?
The InChIKey is FMEGVOCGASPFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of Dimethyl cyclohex-4-ene-1,3-dicarboxylate?
Dimethyl cyclohex-4-ene-1,3-dicarboxylate has a molecular weight of 198.22 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Dimethyl cyclohex-4-ene-1,3-dicarboxylate is sourced from PubChem (CID 297199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).