dimethyl (1R,4R)-2,3-di(cyclohexen-1-yl)cyclohexa-2,5-diene-1,4-dicarboxylate

C22H28O4 — CID 10021186

IUPACdimethyl (1R,4R)-2,3-di(cyclohexen-1-yl)cyclohexa-2,5-diene-1,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C=C[C@@H](C(=O)OC)C(C2=CCCCC2)=C1C1=CCCCC1
InChIInChI=1S/C22H28O4/c1-25-21(23)17-13-14-18(22(24)26-2)20(16-11-7-4-8-12-16)19(17)15-9-5-3-6-10-15/h9,11,13-14,17-18H,3-8,10,12H2,1-2H3/t17-,18-/m1/s1
InChIKeyXIHHCQUCBVEEBM-QZTJIDSGSA-N
MW356.46 g/mol
LogP4.43
Rot. Bonds4

About dimethyl (1R,4R)-2,3-di(cyclohexen-1-yl)cyclohexa-2,5-diene-1,4-dicarboxylate

dimethyl (1R,4R)-2,3-di(cyclohexen-1-yl)cyclohexa-2,5-diene-1,4-dicarboxylate (PubChem CID 10021186) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is dimethyl (1R,4R)-2,3-di(cyclohexen-1-yl)cyclohexa-2,5-diene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,4R)-2,3-di(cyclohexen-1-yl)cyclohexa-2,5-diene-1,4-dicarboxylate
PubChem CID10021186
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Namedimethyl (1R,4R)-2,3-di(cyclohexen-1-yl)cyclohexa-2,5-diene-1,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C=C[C@@H](C(=O)OC)C(C2=CCCCC2)=C1C1=CCCCC1
InChIInChI=1S/C22H28O4/c1-25-21(23)17-13-14-18(22(24)26-2)20(16-11-7-4-8-12-16)19(17)15-9-5-3-6-10-15/h9,11,13-14,17-18H,3-8,10,12H2,1-2H3/t17-,18-/m1/s1
InChIKeyXIHHCQUCBVEEBM-QZTJIDSGSA-N
XLogP4.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.43
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

dimethyl (1S,2S,3S,4S,5S,6S)-1,2-di(cyclohexen-1-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate
CID 10383650
tetramethyl cyclohexa-2,5-diene-1,2,3,4-tetracarboxylate
CID 101243540
[[6-(cyclopenten-1-yl)-2-oxabicyclo[3.2.0]hept-6-en-7-yl]-methoxymethylidene]chromium
CID 11058365
methyl cyclododecene-1-carboxylate
CID 54564642
1-(cyclodecen-1-yl)cyclodecene
CID 54296371
(1E)-1-[(1E)-cyclopentadecen-1-yl]cyclopentadecene
CID 139760940
methyl 2-(cyclohexen-1-yl)-1-methyl-5-oxocyclopentane-1-carboxylate
CID 24972285
4-(cyclohexen-1-yl)-3,5-dimethoxybenzoic acid
CID 146623160
methyl 2-ethyl-3,4,6,7-tetrahydro-1H-isoquinoline-3-carboxylate
CID 143866585
methyl 4-(cyclohexen-1-yl)-3-fluorobenzoate
CID 166570461
methyl 2-(cyclohexen-1-yl)acetate
CID 11051874
1-(cyclopenten-1-yl)cyclooctene
CID 91463872

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,4R)-2,3-di(cyclohexen-1-yl)cyclohexa-2,5-diene-1,4-dicarboxylate?
The IUPAC name of dimethyl (1R,4R)-2,3-di(cyclohexen-1-yl)cyclohexa-2,5-diene-1,4-dicarboxylate (CID 10021186) is dimethyl (1R,4R)-2,3-di(cyclohexen-1-yl)cyclohexa-2,5-diene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl (1R,4R)-2,3-di(cyclohexen-1-yl)cyclohexa-2,5-diene-1,4-dicarboxylate?
The canonical SMILES for dimethyl (1R,4R)-2,3-di(cyclohexen-1-yl)cyclohexa-2,5-diene-1,4-dicarboxylate is COC(=O)[C@@H]1C=C[C@@H](C(=O)OC)C(C2=CCCCC2)=C1C1=CCCCC1.
What is the InChIKey of dimethyl (1R,4R)-2,3-di(cyclohexen-1-yl)cyclohexa-2,5-diene-1,4-dicarboxylate?
The InChIKey is XIHHCQUCBVEEBM-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H28O4/c1-25-21(23)17-13-14-18(22(24)26-2)20(16-11-7-4-8-12-16)19(17)15-9-5-3-6-10-15/h9,11,13-14,17-18H,3-8,10,12H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of dimethyl (1R,4R)-2,3-di(cyclohexen-1-yl)cyclohexa-2,5-diene-1,4-dicarboxylate?
dimethyl (1R,4R)-2,3-di(cyclohexen-1-yl)cyclohexa-2,5-diene-1,4-dicarboxylate has a molecular weight of 356.46 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,4R)-2,3-di(cyclohexen-1-yl)cyclohexa-2,5-diene-1,4-dicarboxylate is sourced from PubChem (CID 10021186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).