diethyl (3E)-3-(butylselanylmethylidene)-4-propan-2-ylcyclopentane-1,1-dicarboxylate

C19H32O4Se — CID 15733855

IUPACdiethyl (3E)-3-(butylselanylmethylidene)-4-propan-2-ylcyclopentane-1,1-dicarboxylate
SMILESCCCC[Se]/C=C1\CC(C(=O)OCC)(C(=O)OCC)CC1C(C)C
InChIInChI=1S/C19H32O4Se/c1-6-9-10-24-13-15-11-19(17(20)22-7-2,18(21)23-8-3)12-16(15)14(4)5/h13-14,16H,6-12H2,1-5H3/b15-13+
InChIKeyOLZQTRZIWBWIGH-FYWRMAATSA-N
MW403.42 g/mol
LogP3.97
Rot. Bonds9

About diethyl (3E)-3-(butylselanylmethylidene)-4-propan-2-ylcyclopentane-1,1-dicarboxylate

diethyl (3E)-3-(butylselanylmethylidene)-4-propan-2-ylcyclopentane-1,1-dicarboxylate (PubChem CID 15733855) has the molecular formula C19H32O4Se and a molecular weight of 403.42 g/mol. Its IUPAC name is diethyl (3E)-3-(butylselanylmethylidene)-4-propan-2-ylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3E)-3-(butylselanylmethylidene)-4-propan-2-ylcyclopentane-1,1-dicarboxylate
PubChem CID15733855
Molecular FormulaC19H32O4Se
Molecular Weight403.42 g/mol
Exact Mass404.15
IUPAC Namediethyl (3E)-3-(butylselanylmethylidene)-4-propan-2-ylcyclopentane-1,1-dicarboxylate
SMILESCCCC[Se]/C=C1\CC(C(=O)OCC)(C(=O)OCC)CC1C(C)C
InChIInChI=1S/C19H32O4Se/c1-6-9-10-24-13-15-11-19(17(20)22-7-2,18(21)23-8-3)12-16(15)14(4)5/h13-14,16H,6-12H2,1-5H3/b15-13+
InChIKeyOLZQTRZIWBWIGH-FYWRMAATSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1-Cyclopentanedicarboxylic acid, 3-methyl-4-methylene-, diethyl ester
CID 11053770
Diethyl 3-methylidene-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate
CID 162400790
Diethyl 3-(3-ethoxycarbonylbut-3-enyl)cyclopentane-1,1-dicarboxylate
CID 135062912
trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate
CID 11011395
cis-diethyl (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11161506
triethyl (1R,3aS,6aR)-3-methylidene-1,2,3a,4,6,6a-hexahydropentalene-1,5,5-tricarboxylate
CID 11702816
Dimethyl 3-methylidene-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11791244
trans-dimethyl (2R,3R)-3-ethenyl-2-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11957932
ethyl 2-[(1S,3S)-1-methyl-2-methylidene-3-propan-2-ylcyclopentyl]acetate
CID 13572317
Dimethyl 3-methylidene-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate
CID 15664802
Dimethyl 3-formyl-4-methylidene-3-propan-2-ylcyclopentane-1,1-dicarboxylate
CID 50906548
Diethyl 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate
CID 101259783

Frequently Asked Questions

What is the IUPAC name of diethyl (3E)-3-(butylselanylmethylidene)-4-propan-2-ylcyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl (3E)-3-(butylselanylmethylidene)-4-propan-2-ylcyclopentane-1,1-dicarboxylate (CID 15733855) is diethyl (3E)-3-(butylselanylmethylidene)-4-propan-2-ylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3E)-3-(butylselanylmethylidene)-4-propan-2-ylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl (3E)-3-(butylselanylmethylidene)-4-propan-2-ylcyclopentane-1,1-dicarboxylate is CCCC[Se]/C=C1\CC(C(=O)OCC)(C(=O)OCC)CC1C(C)C.
What is the InChIKey of diethyl (3E)-3-(butylselanylmethylidene)-4-propan-2-ylcyclopentane-1,1-dicarboxylate?
The InChIKey is OLZQTRZIWBWIGH-FYWRMAATSA-N. The full InChI is InChI=1S/C19H32O4Se/c1-6-9-10-24-13-15-11-19(17(20)22-7-2,18(21)23-8-3)12-16(15)14(4)5/h13-14,16H,6-12H2,1-5H3/b15-13+.
What are the key properties of diethyl (3E)-3-(butylselanylmethylidene)-4-propan-2-ylcyclopentane-1,1-dicarboxylate?
diethyl (3E)-3-(butylselanylmethylidene)-4-propan-2-ylcyclopentane-1,1-dicarboxylate has a molecular weight of 403.42 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3E)-3-(butylselanylmethylidene)-4-propan-2-ylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 15733855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).