diethyl (4R)-3,3-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclopentane-1,1-dicarboxylate

C21H34O4 — CID 162397530

IUPACdiethyl (4R)-3,3-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H](/C(C)=C/CC=C(C)C)C(C)(C)C1
InChIInChI=1S/C21H34O4/c1-8-24-18(22)21(19(23)25-9-2)13-17(20(6,7)14-21)16(5)12-10-11-15(3)4/h11-12,17H,8-10,13-14H2,1-7H3/b16-12+/t17-/m0/s1
InChIKeyRZOPTHQDZVLEAI-MOKGIYGOSA-N
MW350.50 g/mol
LogP4.84
Rot. Bonds7

About diethyl (4R)-3,3-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclopentane-1,1-dicarboxylate

diethyl (4R)-3,3-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclopentane-1,1-dicarboxylate (PubChem CID 162397530) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is diethyl (4R)-3,3-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (4R)-3,3-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclopentane-1,1-dicarboxylate
PubChem CID162397530
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namediethyl (4R)-3,3-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H](/C(C)=C/CC=C(C)C)C(C)(C)C1
InChIInChI=1S/C21H34O4/c1-8-24-18(22)21(19(23)25-9-2)13-17(20(6,7)14-21)16(5)12-10-11-15(3)4/h11-12,17H,8-10,13-14H2,1-7H3/b16-12+/t17-/m0/s1
InChIKeyRZOPTHQDZVLEAI-MOKGIYGOSA-N
XLogP4.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze diethyl (4R)-3,3-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclopentane-1,1-dicarboxylate with MolForge

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Related Compounds

ethyl (1S,4S,5S)-8-methylidene-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
CID 127026799
Formipiniate A
CID 170988265
diethyl 5-oxo-3,3a,4,5-tetrahydropentalene-2,2(1H)-dicarboxylate
CID 11118994
Diethyl 6-fluoro-1,7-dimethylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate
CID 101505587
Diethyl 6-cyclopropyl-7-fluorobicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate
CID 102259524
dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 14120765
Tetrakis(ethoxycarbonyl)norbornene
CID 15309121
dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 134980504
ethyl 2-fluoro-7-[(1R,2S)-2-(7-methyloct-6-enyl)-5-oxocyclopentyl]-3-oxoheptanoate
CID 54277853
Dihexadecylpropanedioic acid dioleate
CID 72941631
Diethyl 3-methylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 272789
[(1S,3aR,5E,9S,12aS)-3a,6-dimethyl-10-methylidene-3-oxo-1-prop-1-en-2-yl-2,4,7,8,9,11,12,12a-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate
CID 70676027

Frequently Asked Questions

What is the IUPAC name of diethyl (4R)-3,3-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl (4R)-3,3-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclopentane-1,1-dicarboxylate (CID 162397530) is diethyl (4R)-3,3-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (4R)-3,3-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl (4R)-3,3-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@@H](/C(C)=C/CC=C(C)C)C(C)(C)C1.
What is the InChIKey of diethyl (4R)-3,3-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclopentane-1,1-dicarboxylate?
The InChIKey is RZOPTHQDZVLEAI-MOKGIYGOSA-N. The full InChI is InChI=1S/C21H34O4/c1-8-24-18(22)21(19(23)25-9-2)13-17(20(6,7)14-21)16(5)12-10-11-15(3)4/h11-12,17H,8-10,13-14H2,1-7H3/b16-12+/t17-/m0/s1.
What are the key properties of diethyl (4R)-3,3-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclopentane-1,1-dicarboxylate?
diethyl (4R)-3,3-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclopentane-1,1-dicarboxylate has a molecular weight of 350.50 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4R)-3,3-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 162397530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).