dimethyl (4E)-3-propan-2-yl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate

C25H46O4Sn — CID 10720947

IUPACdimethyl (4E)-3-propan-2-yl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
SMILESCCCC[Sn](/C=C1\CC(C(=O)OC)(C(=O)OC)CC1C(C)C)(CCCC)CCCC
InChIInChI=1S/C13H19O4.3C4H9.Sn/c1-8(2)10-7-13(6-9(10)3,11(14)16-4)12(15)17-5;3*1-3-4-2;/h3,8,10H,6-7H2,1-2,4-5H3;3*1,3-4H2,2H3;
InChIKeyMRTBMGRUKOXVII-UHFFFAOYSA-N
MW529.35 g/mol
LogP6.70
Rot. Bonds13

About dimethyl (4E)-3-propan-2-yl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate

dimethyl (4E)-3-propan-2-yl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate (PubChem CID 10720947) has the molecular formula C25H46O4Sn and a molecular weight of 529.35 g/mol. Its IUPAC name is dimethyl (4E)-3-propan-2-yl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4E)-3-propan-2-yl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
PubChem CID10720947
Molecular FormulaC25H46O4Sn
Molecular Weight529.35 g/mol
Exact Mass530.24
IUPAC Namedimethyl (4E)-3-propan-2-yl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
SMILESCCCC[Sn](/C=C1\CC(C(=O)OC)(C(=O)OC)CC1C(C)C)(CCCC)CCCC
InChIInChI=1S/C13H19O4.3C4H9.Sn/c1-8(2)10-7-13(6-9(10)3,11(14)16-4)12(15)17-5;3*1-3-4-2;/h3,8,10H,6-7H2,1-2,4-5H3;3*1,3-4H2,2H3;
InChIKeyMRTBMGRUKOXVII-UHFFFAOYSA-N
XLogP6.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.35
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl (4E)-3-propan-2-yl-4-(tributylstannylmethylidene)cyclopentane-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

Diethyl 3-methylidene-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate
CID 162400790
Dimethyl 3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11009242
dimethyl (4Z)-3-ethenyl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
CID 176421935
dimethyl (4Z)-3-methylidene-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
CID 10696681
Dimethyl 2-ethenylcyclopentane-1,1-dicarboxylate
CID 10703747
trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate
CID 11011395
dimethyl (2R)-2-ethenylcyclopentane-1,1-dicarboxylate
CID 11085103
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
dimethyl 4,8-dimethyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 15191112

Frequently Asked Questions

What is the IUPAC name of dimethyl (4E)-3-propan-2-yl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (4E)-3-propan-2-yl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate (CID 10720947) is dimethyl (4E)-3-propan-2-yl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (4E)-3-propan-2-yl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (4E)-3-propan-2-yl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate is CCCC[Sn](/C=C1\CC(C(=O)OC)(C(=O)OC)CC1C(C)C)(CCCC)CCCC.
What is the InChIKey of dimethyl (4E)-3-propan-2-yl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate?
The InChIKey is MRTBMGRUKOXVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19O4.3C4H9.Sn/c1-8(2)10-7-13(6-9(10)3,11(14)16-4)12(15)17-5;3*1-3-4-2;/h3,8,10H,6-7H2,1-2,4-5H3;3*1,3-4H2,2H3;.
What are the key properties of dimethyl (4E)-3-propan-2-yl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate?
dimethyl (4E)-3-propan-2-yl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate has a molecular weight of 529.35 g/mol, XLogP of 6.70, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4E)-3-propan-2-yl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 10720947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).