dimethyl 3-formyl-4-methylidene-3-propan-2-ylcyclopentane-1,1-dicarboxylate

C14H20O5 — CID 50906548

IUPACdimethyl 3-formyl-4-methylidene-3-propan-2-ylcyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)CC1(C=O)C(C)C
InChIInChI=1S/C14H20O5/c1-9(2)14(8-15)7-13(6-10(14)3,11(16)18-4)12(17)19-5/h8-9H,3,6-7H2,1-2,4-5H3
InChIKeyNYAOCSNIGMIJNP-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.51
Rot. Bonds4

About dimethyl 3-formyl-4-methylidene-3-propan-2-ylcyclopentane-1,1-dicarboxylate

dimethyl 3-formyl-4-methylidene-3-propan-2-ylcyclopentane-1,1-dicarboxylate (PubChem CID 50906548) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is dimethyl 3-formyl-4-methylidene-3-propan-2-ylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-formyl-4-methylidene-3-propan-2-ylcyclopentane-1,1-dicarboxylate
PubChem CID50906548
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namedimethyl 3-formyl-4-methylidene-3-propan-2-ylcyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)CC1(C=O)C(C)C
InChIInChI=1S/C14H20O5/c1-9(2)14(8-15)7-13(6-10(14)3,11(16)18-4)12(17)19-5/h8-9H,3,6-7H2,1-2,4-5H3
InChIKeyNYAOCSNIGMIJNP-UHFFFAOYSA-N
XLogP1.51
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-formyl-4-methylidene-3-propan-2-ylcyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-formyl-4-methylidene-3-propan-2-ylcyclopentane-1,1-dicarboxylate (CID 50906548) is dimethyl 3-formyl-4-methylidene-3-propan-2-ylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-formyl-4-methylidene-3-propan-2-ylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-formyl-4-methylidene-3-propan-2-ylcyclopentane-1,1-dicarboxylate is C=C1CC(C(=O)OC)(C(=O)OC)CC1(C=O)C(C)C.
What is the InChIKey of dimethyl 3-formyl-4-methylidene-3-propan-2-ylcyclopentane-1,1-dicarboxylate?
The InChIKey is NYAOCSNIGMIJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-9(2)14(8-15)7-13(6-10(14)3,11(16)18-4)12(17)19-5/h8-9H,3,6-7H2,1-2,4-5H3.
What are the key properties of dimethyl 3-formyl-4-methylidene-3-propan-2-ylcyclopentane-1,1-dicarboxylate?
dimethyl 3-formyl-4-methylidene-3-propan-2-ylcyclopentane-1,1-dicarboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-formyl-4-methylidene-3-propan-2-ylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 50906548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).