dimethyl 3-ethenylidene-4-propan-2-ylcyclopentane-1,1-dicarboxylate

C14H20O4 — CID 102294627

IUPACdimethyl 3-ethenylidene-4-propan-2-ylcyclopentane-1,1-dicarboxylate
SMILESC=C=C1CC(C(=O)OC)(C(=O)OC)CC1C(C)C
InChIInChI=1S/C14H20O4/c1-6-10-7-14(12(15)17-4,13(16)18-5)8-11(10)9(2)3/h9,11H,1,7-8H2,2-5H3
InChIKeyHCTFBWSQXVDYRW-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.10
Rot. Bonds3

About dimethyl 3-ethenylidene-4-propan-2-ylcyclopentane-1,1-dicarboxylate

dimethyl 3-ethenylidene-4-propan-2-ylcyclopentane-1,1-dicarboxylate (PubChem CID 102294627) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is dimethyl 3-ethenylidene-4-propan-2-ylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-ethenylidene-4-propan-2-ylcyclopentane-1,1-dicarboxylate
PubChem CID102294627
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namedimethyl 3-ethenylidene-4-propan-2-ylcyclopentane-1,1-dicarboxylate
SMILESC=C=C1CC(C(=O)OC)(C(=O)OC)CC1C(C)C
InChIInChI=1S/C14H20O4/c1-6-10-7-14(12(15)17-4,13(16)18-5)8-11(10)9(2)3/h9,11H,1,7-8H2,2-5H3
InChIKeyHCTFBWSQXVDYRW-UHFFFAOYSA-N
XLogP2.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-ethenylidene-4-propan-2-ylcyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-ethenylidene-4-propan-2-ylcyclopentane-1,1-dicarboxylate (CID 102294627) is dimethyl 3-ethenylidene-4-propan-2-ylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-ethenylidene-4-propan-2-ylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-ethenylidene-4-propan-2-ylcyclopentane-1,1-dicarboxylate is C=C=C1CC(C(=O)OC)(C(=O)OC)CC1C(C)C.
What is the InChIKey of dimethyl 3-ethenylidene-4-propan-2-ylcyclopentane-1,1-dicarboxylate?
The InChIKey is HCTFBWSQXVDYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-6-10-7-14(12(15)17-4,13(16)18-5)8-11(10)9(2)3/h9,11H,1,7-8H2,2-5H3.
What are the key properties of dimethyl 3-ethenylidene-4-propan-2-ylcyclopentane-1,1-dicarboxylate?
dimethyl 3-ethenylidene-4-propan-2-ylcyclopentane-1,1-dicarboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-ethenylidene-4-propan-2-ylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 102294627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).