diethyl (4S)-3,3-dimethyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate

C16H26O4 — CID 138965404

IUPACdiethyl (4S)-3,3-dimethyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
SMILESC=C(C)[C@@H]1CC(C(=O)OCC)(C(=O)OCC)CC1(C)C
InChIInChI=1S/C16H26O4/c1-7-19-13(17)16(14(18)20-8-2)9-12(11(3)4)15(5,6)10-16/h12H,3,7-10H2,1-2,4-6H3/t12-/m0/s1
InChIKeyAUOLBFHAEVMRAM-LBPRGKRZSA-N
MW282.38 g/mol
LogP3.11
Rot. Bonds5

About diethyl (4S)-3,3-dimethyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate

diethyl (4S)-3,3-dimethyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate (PubChem CID 138965404) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is diethyl (4S)-3,3-dimethyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (4S)-3,3-dimethyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
PubChem CID138965404
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namediethyl (4S)-3,3-dimethyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
SMILESC=C(C)[C@@H]1CC(C(=O)OCC)(C(=O)OCC)CC1(C)C
InChIInChI=1S/C16H26O4/c1-7-19-13(17)16(14(18)20-8-2)9-12(11(3)4)15(5,6)10-16/h12H,3,7-10H2,1-2,4-6H3/t12-/m0/s1
InChIKeyAUOLBFHAEVMRAM-LBPRGKRZSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.11
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'}

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Related Compounds

1,1-Cyclopentanedicarboxylic acid, 3-methyl-4-methylene-, diethyl ester
CID 11053770
Diethyl 3-methylene-4-vinylcyclopentane-1,1-dicarboxylate
CID 11776993
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
Diethyl 3-methylidene-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate
CID 162400790
cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate
CID 11075059
dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 14120765
Diethyl 3-(3-ethoxycarbonylbut-3-enyl)cyclopentane-1,1-dicarboxylate
CID 135062912
Diethyl 3-methylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 272789
2-Ethyl 2-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 12548505
Diethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 58689529
Dimethyl 2-ethenylcyclopentane-1,1-dicarboxylate
CID 10703747

Frequently Asked Questions

What is the IUPAC name of diethyl (4S)-3,3-dimethyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl (4S)-3,3-dimethyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate (CID 138965404) is diethyl (4S)-3,3-dimethyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (4S)-3,3-dimethyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl (4S)-3,3-dimethyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate is C=C(C)[C@@H]1CC(C(=O)OCC)(C(=O)OCC)CC1(C)C.
What is the InChIKey of diethyl (4S)-3,3-dimethyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate?
The InChIKey is AUOLBFHAEVMRAM-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H26O4/c1-7-19-13(17)16(14(18)20-8-2)9-12(11(3)4)15(5,6)10-16/h12H,3,7-10H2,1-2,4-6H3/t12-/m0/s1.
What are the key properties of diethyl (4S)-3,3-dimethyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate?
diethyl (4S)-3,3-dimethyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate has a molecular weight of 282.38 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4S)-3,3-dimethyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 138965404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).