dimethyl (1R,2S)-cyclohex-3-ene-1,2-dicarboxylate

C10H14O4 — CID 134992131

IUPACdimethyl (1R,2S)-cyclohex-3-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C=CCC[C@H]1C(=O)OC
InChIInChI=1S/C10H14O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3,5,7-8H,4,6H2,1-2H3/t7-,8+/m0/s1
InChIKeyIBZFNIMEOXVZMC-JGVFFNPUSA-N
MW198.22 g/mol
LogP0.91
Rot. Bonds2

About dimethyl (1R,2S)-cyclohex-3-ene-1,2-dicarboxylate

dimethyl (1R,2S)-cyclohex-3-ene-1,2-dicarboxylate (PubChem CID 134992131) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is dimethyl (1R,2S)-cyclohex-3-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S)-cyclohex-3-ene-1,2-dicarboxylate
PubChem CID134992131
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namedimethyl (1R,2S)-cyclohex-3-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C=CCC[C@H]1C(=O)OC
InChIInChI=1S/C10H14O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3,5,7-8H,4,6H2,1-2H3/t7-,8+/m0/s1
InChIKeyIBZFNIMEOXVZMC-JGVFFNPUSA-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

methyl 2-trimethylsilylcyclohex-3-ene-1-carboxylate
CID 12726625
ethyl 6-carbamoylcyclohex-2-ene-1-carboxylate
CID 54124837
methyl 2-hydroxycyclohept-3-ene-1-carboxylate
CID 57434799
didodecyl cyclohex-3-ene-1,2-dicarboxylate
CID 101298203
6-butoxycarbonylcyclohex-2-ene-1-carboperoxoic acid
CID 160859102
bis[3,3,3-trifluoro-2-(trifluoromethyl)propyl] cyclohex-3-ene-1,2-dicarboxylate
CID 139640338
bis(7-methyloctyl) cyclohex-3-ene-1,2-dicarboxylate
CID 67041246
1-O-ethyl 2-O-prop-2-enoyl cyclohex-3-ene-1,2-dicarboxylate
CID 158772879
(1S,2R)-2-methoxycyclohex-3-ene-1-carboxylic acid
CID 45084870
2-(4,4-dimethylcyclohexyl)oxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 139774993
methyl (1R,2S)-2-(phenoxycarbonylamino)cyclohex-3-ene-1-carboxylate
CID 134979941
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S)-cyclohex-3-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1R,2S)-cyclohex-3-ene-1,2-dicarboxylate (CID 134992131) is dimethyl (1R,2S)-cyclohex-3-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S)-cyclohex-3-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S)-cyclohex-3-ene-1,2-dicarboxylate is COC(=O)[C@H]1C=CCC[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (1R,2S)-cyclohex-3-ene-1,2-dicarboxylate?
The InChIKey is IBZFNIMEOXVZMC-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H14O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3,5,7-8H,4,6H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of dimethyl (1R,2S)-cyclohex-3-ene-1,2-dicarboxylate?
dimethyl (1R,2S)-cyclohex-3-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 (1R,2S)-cyclohex-3-ene-1,2-dicarboxylate is sourced from PubChem (CID 134992131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).