ditert-butyl (3E)-3-ethylidene-4-propanoylcyclopentane-1,1-dicarboxylate

C20H32O5 — CID 102045638

IUPACditert-butyl (3E)-3-ethylidene-4-propanoylcyclopentane-1,1-dicarboxylate
SMILESC/C=C1\CC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)CC1C(=O)CC
InChIInChI=1S/C20H32O5/c1-9-13-11-20(12-14(13)15(21)10-2,16(22)24-18(3,4)5)17(23)25-19(6,7)8/h9,14H,10-12H2,1-8H3/b13-9+
InChIKeyJGFNODPODNMHAG-UKTHLTGXSA-N
MW352.47 g/mol
LogP3.99
Rot. Bonds4

About ditert-butyl (3E)-3-ethylidene-4-propanoylcyclopentane-1,1-dicarboxylate

ditert-butyl (3E)-3-ethylidene-4-propanoylcyclopentane-1,1-dicarboxylate (PubChem CID 102045638) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is ditert-butyl (3E)-3-ethylidene-4-propanoylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (3E)-3-ethylidene-4-propanoylcyclopentane-1,1-dicarboxylate
PubChem CID102045638
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Nameditert-butyl (3E)-3-ethylidene-4-propanoylcyclopentane-1,1-dicarboxylate
SMILESC/C=C1\CC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)CC1C(=O)CC
InChIInChI=1S/C20H32O5/c1-9-13-11-20(12-14(13)15(21)10-2,16(22)24-18(3,4)5)17(23)25-19(6,7)8/h9,14H,10-12H2,1-8H3/b13-9+
InChIKeyJGFNODPODNMHAG-UKTHLTGXSA-N
XLogP3.99
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ditert-butyl (3E)-3-ethylidene-4-propanoylcyclopentane-1,1-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ditert-butyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11142280
methyl 2,4-dimethyl-3,5-dioxo-5-[(1S,4S,5R,6S)-1,3,6-trimethyl-4-[(E)-pent-2-en-2-yl]-6-bicyclo[3.1.0]hex-2-enyl]pentanoate
CID 11394313
ditert-butyl (4S,5S)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
CID 62705927
ditert-butyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 101037666
diethyl 2-[[(1S,2R)-2-formyl-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate
CID 134867059
diethyl 2-[[(1S,2R)-2-(1,2-diacetyloxyethyl)-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate
CID 134867414
cis-methyl (1S,4R)-1-methyl-4-[(2R)-6-methylhept-5-en-2-yl]-2-oxocyclopentane-1-carboxylate
CID 135050104
Dimethyl 3-(6-methylhepta-1,5-dien-2-yl)cyclopentane-1,1-dicarboxylate
CID 138965830
Methyl(10E)-trans-bicyclo[12.3.0]heptadeca-7-ylidene-10-methyl-10-ene-4,17-dione-1-carboxylate
CID 139054685
Dimethyl trans-3-oxo-7-methylbicyclo[6.3.0]undec-6-ene-10,10-dicarboxylate
CID 139117954
diethyl (3S)-3-[(E)-but-2-enyl]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 155934825
diethyl (4R)-3,3-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclopentane-1,1-dicarboxylate
CID 162397530

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (3E)-3-ethylidene-4-propanoylcyclopentane-1,1-dicarboxylate?
The IUPAC name of ditert-butyl (3E)-3-ethylidene-4-propanoylcyclopentane-1,1-dicarboxylate (CID 102045638) is ditert-butyl (3E)-3-ethylidene-4-propanoylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for ditert-butyl (3E)-3-ethylidene-4-propanoylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for ditert-butyl (3E)-3-ethylidene-4-propanoylcyclopentane-1,1-dicarboxylate is C/C=C1\CC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)CC1C(=O)CC.
What is the InChIKey of ditert-butyl (3E)-3-ethylidene-4-propanoylcyclopentane-1,1-dicarboxylate?
The InChIKey is JGFNODPODNMHAG-UKTHLTGXSA-N. The full InChI is InChI=1S/C20H32O5/c1-9-13-11-20(12-14(13)15(21)10-2,16(22)24-18(3,4)5)17(23)25-19(6,7)8/h9,14H,10-12H2,1-8H3/b13-9+.
What are the key properties of ditert-butyl (3E)-3-ethylidene-4-propanoylcyclopentane-1,1-dicarboxylate?
ditert-butyl (3E)-3-ethylidene-4-propanoylcyclopentane-1,1-dicarboxylate has a molecular weight of 352.47 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (3E)-3-ethylidene-4-propanoylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 102045638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).