methyl 2-[3-(1,3-dioxolan-2-yl)propyl]-4,4-dimethyl-5-oxocyclopentene-1-carboxylate

C15H22O5 — CID 13293790

IUPACmethyl 2-[3-(1,3-dioxolan-2-yl)propyl]-4,4-dimethyl-5-oxocyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(CCCC2OCCO2)CC(C)(C)C1=O
InChIInChI=1S/C15H22O5/c1-15(2)9-10(12(13(15)16)14(17)18-3)5-4-6-11-19-7-8-20-11/h11H,4-9H2,1-3H3
InChIKeyAGRSJRUWXKZEKX-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.00
Rot. Bonds5

About methyl 2-[3-(1,3-dioxolan-2-yl)propyl]-4,4-dimethyl-5-oxocyclopentene-1-carboxylate

methyl 2-[3-(1,3-dioxolan-2-yl)propyl]-4,4-dimethyl-5-oxocyclopentene-1-carboxylate (PubChem CID 13293790) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 2-[3-(1,3-dioxolan-2-yl)propyl]-4,4-dimethyl-5-oxocyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(1,3-dioxolan-2-yl)propyl]-4,4-dimethyl-5-oxocyclopentene-1-carboxylate
PubChem CID13293790
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namemethyl 2-[3-(1,3-dioxolan-2-yl)propyl]-4,4-dimethyl-5-oxocyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(CCCC2OCCO2)CC(C)(C)C1=O
InChIInChI=1S/C15H22O5/c1-15(2)9-10(12(13(15)16)14(17)18-3)5-4-6-11-19-7-8-20-11/h11H,4-9H2,1-3H3
InChIKeyAGRSJRUWXKZEKX-UHFFFAOYSA-N
XLogP2.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(1,3-dioxolan-2-yl)propyl]-4,4-dimethyl-5-oxocyclopentene-1-carboxylate?
The IUPAC name of methyl 2-[3-(1,3-dioxolan-2-yl)propyl]-4,4-dimethyl-5-oxocyclopentene-1-carboxylate (CID 13293790) is methyl 2-[3-(1,3-dioxolan-2-yl)propyl]-4,4-dimethyl-5-oxocyclopentene-1-carboxylate.
What is the SMILES notation for methyl 2-[3-(1,3-dioxolan-2-yl)propyl]-4,4-dimethyl-5-oxocyclopentene-1-carboxylate?
The canonical SMILES for methyl 2-[3-(1,3-dioxolan-2-yl)propyl]-4,4-dimethyl-5-oxocyclopentene-1-carboxylate is COC(=O)C1=C(CCCC2OCCO2)CC(C)(C)C1=O.
What is the InChIKey of methyl 2-[3-(1,3-dioxolan-2-yl)propyl]-4,4-dimethyl-5-oxocyclopentene-1-carboxylate?
The InChIKey is AGRSJRUWXKZEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-15(2)9-10(12(13(15)16)14(17)18-3)5-4-6-11-19-7-8-20-11/h11H,4-9H2,1-3H3.
What are the key properties of methyl 2-[3-(1,3-dioxolan-2-yl)propyl]-4,4-dimethyl-5-oxocyclopentene-1-carboxylate?
methyl 2-[3-(1,3-dioxolan-2-yl)propyl]-4,4-dimethyl-5-oxocyclopentene-1-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(1,3-dioxolan-2-yl)propyl]-4,4-dimethyl-5-oxocyclopentene-1-carboxylate is sourced from PubChem (CID 13293790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).