dimethyl 3-butyl-4-methylidenecyclopentane-1,1-dicarboxylate

C14H22O4 — CID 24973751

IUPACdimethyl 3-butyl-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)CC1CCCC
InChIInChI=1S/C14H22O4/c1-5-6-7-11-9-14(8-10(11)2,12(15)17-3)13(16)18-4/h11H,2,5-9H2,1,3-4H3
InChIKeyYQBJQRLMMHYYTB-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.48
Rot. Bonds5

About dimethyl 3-butyl-4-methylidenecyclopentane-1,1-dicarboxylate

dimethyl 3-butyl-4-methylidenecyclopentane-1,1-dicarboxylate (PubChem CID 24973751) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is dimethyl 3-butyl-4-methylidenecyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-butyl-4-methylidenecyclopentane-1,1-dicarboxylate
PubChem CID24973751
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namedimethyl 3-butyl-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)CC1CCCC
InChIInChI=1S/C14H22O4/c1-5-6-7-11-9-14(8-10(11)2,12(15)17-3)13(16)18-4/h11H,2,5-9H2,1,3-4H3
InChIKeyYQBJQRLMMHYYTB-UHFFFAOYSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.48
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

diethyl (3R)-3-(hydroxymethyl)-4-methylidenecyclopentane-1,1-dicarboxylate
CID 100987141
dimethyl 3-methylidene-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11791244
trans-methyl (1R,3R)-1-acetyl-2-methylidene-3-propylcyclopentane-1-carboxylate
CID 100946013
dimethyl (3aR,6aS)-5-(1-iodoheptylidene)-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate
CID 12033471
cis-methyl (1R,4R)-3-methylidene-4-pentylcyclopentane-1-carboxylate
CID 22214630
dimethyl 3-[(R)-hydroxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 101107147
dimethyl (3R)-3-[(S)-hydroxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11392540
trans-dimethyl (3S,4S)-3-pentyl-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate
CID 102006866
dimethyl (3R)-3-[(E)-2-[tert-butyl(dimethyl)silyl]ethenyl]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 102076885
diethyl 5-methylidenebicyclo[4.1.0]heptane-3,3-dicarboxylate
CID 177420023
methyl 2-(2-butylcyclopropylidene)-2-chloroacetate
CID 71326726
tetramethyl 1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 73407881

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-butyl-4-methylidenecyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-butyl-4-methylidenecyclopentane-1,1-dicarboxylate (CID 24973751) is dimethyl 3-butyl-4-methylidenecyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-butyl-4-methylidenecyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-butyl-4-methylidenecyclopentane-1,1-dicarboxylate is C=C1CC(C(=O)OC)(C(=O)OC)CC1CCCC.
What is the InChIKey of dimethyl 3-butyl-4-methylidenecyclopentane-1,1-dicarboxylate?
The InChIKey is YQBJQRLMMHYYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-5-6-7-11-9-14(8-10(11)2,12(15)17-3)13(16)18-4/h11H,2,5-9H2,1,3-4H3.
What are the key properties of dimethyl 3-butyl-4-methylidenecyclopentane-1,1-dicarboxylate?
dimethyl 3-butyl-4-methylidenecyclopentane-1,1-dicarboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-butyl-4-methylidenecyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 24973751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).