dimethyl 2-[1-[2-(3-ethoxy-3-oxopropyl)-5-oxocyclopentyl]but-3-en-2-yl]propanedioate

C19H28O7 — CID 10090425

IUPACdimethyl 2-[1-[2-(3-ethoxy-3-oxopropyl)-5-oxocyclopentyl]but-3-en-2-yl]propanedioate
SMILESC=CC(CC1C(=O)CCC1CCC(=O)OCC)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C19H28O7/c1-5-12(17(18(22)24-3)19(23)25-4)11-14-13(7-9-15(14)20)8-10-16(21)26-6-2/h5,12-14,17H,1,6-11H2,2-4H3
InChIKeyLVOOAZJXJMCQLE-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.08
Rot. Bonds10

About dimethyl 2-[1-[2-(3-ethoxy-3-oxopropyl)-5-oxocyclopentyl]but-3-en-2-yl]propanedioate

dimethyl 2-[1-[2-(3-ethoxy-3-oxopropyl)-5-oxocyclopentyl]but-3-en-2-yl]propanedioate (PubChem CID 10090425) has the molecular formula C19H28O7 and a molecular weight of 368.43 g/mol. Its IUPAC name is dimethyl 2-[1-[2-(3-ethoxy-3-oxopropyl)-5-oxocyclopentyl]but-3-en-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[1-[2-(3-ethoxy-3-oxopropyl)-5-oxocyclopentyl]but-3-en-2-yl]propanedioate
PubChem CID10090425
Molecular FormulaC19H28O7
Molecular Weight368.43 g/mol
Exact Mass368.18
IUPAC Namedimethyl 2-[1-[2-(3-ethoxy-3-oxopropyl)-5-oxocyclopentyl]but-3-en-2-yl]propanedioate
SMILESC=CC(CC1C(=O)CCC1CCC(=O)OCC)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C19H28O7/c1-5-12(17(18(22)24-3)19(23)25-4)11-14-13(7-9-15(14)20)8-10-16(21)26-6-2/h5,12-14,17H,1,6-11H2,2-4H3
InChIKeyLVOOAZJXJMCQLE-UHFFFAOYSA-N
XLogP2.08
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 2-[1-[2-(3-ethoxy-3-oxopropyl)-5-oxocyclopentyl]but-3-en-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[1-[2-(3-ethoxy-3-oxopropyl)-5-oxocyclopentyl]but-3-en-2-yl]propanedioate (CID 10090425) is dimethyl 2-[1-[2-(3-ethoxy-3-oxopropyl)-5-oxocyclopentyl]but-3-en-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[1-[2-(3-ethoxy-3-oxopropyl)-5-oxocyclopentyl]but-3-en-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[1-[2-(3-ethoxy-3-oxopropyl)-5-oxocyclopentyl]but-3-en-2-yl]propanedioate is C=CC(CC1C(=O)CCC1CCC(=O)OCC)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[1-[2-(3-ethoxy-3-oxopropyl)-5-oxocyclopentyl]but-3-en-2-yl]propanedioate?
The InChIKey is LVOOAZJXJMCQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O7/c1-5-12(17(18(22)24-3)19(23)25-4)11-14-13(7-9-15(14)20)8-10-16(21)26-6-2/h5,12-14,17H,1,6-11H2,2-4H3.
What are the key properties of dimethyl 2-[1-[2-(3-ethoxy-3-oxopropyl)-5-oxocyclopentyl]but-3-en-2-yl]propanedioate?
dimethyl 2-[1-[2-(3-ethoxy-3-oxopropyl)-5-oxocyclopentyl]but-3-en-2-yl]propanedioate has a molecular weight of 368.43 g/mol, XLogP of 2.08, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-[2-(3-ethoxy-3-oxopropyl)-5-oxocyclopentyl]but-3-en-2-yl]propanedioate is sourced from PubChem (CID 10090425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).