(3E)-3-(dimethylaminomethylidene)oxolan-2-one

C7H11NO2 — CID 5383830

IUPAC(3E)-3-(dimethylaminomethylidene)oxolan-2-one
SMILESCN(C)/C=C1\CCOC1=O
InChIInChI=1S/C7H11NO2/c1-8(2)5-6-3-4-10-7(6)9/h5H,3-4H2,1-2H3/b6-5+
InChIKeyTVGHSXBYKSMSHY-AATRIKPKSA-N
MW141.17 g/mol
LogP0.38
Rot. Bonds1

About (3E)-3-(dimethylaminomethylidene)oxolan-2-one

(3E)-3-(dimethylaminomethylidene)oxolan-2-one (PubChem CID 5383830) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is (3E)-3-(dimethylaminomethylidene)oxolan-2-one.

Molecular Properties

Compound Name(3E)-3-(dimethylaminomethylidene)oxolan-2-one
PubChem CID5383830
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name(3E)-3-(dimethylaminomethylidene)oxolan-2-one
SMILESCN(C)/C=C1\CCOC1=O
InChIInChI=1S/C7H11NO2/c1-8(2)5-6-3-4-10-7(6)9/h5H,3-4H2,1-2H3/b6-5+
InChIKeyTVGHSXBYKSMSHY-AATRIKPKSA-N
XLogP0.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(dimethylaminomethylidene)oxolan-2-one?
The IUPAC name of (3E)-3-(dimethylaminomethylidene)oxolan-2-one (CID 5383830) is (3E)-3-(dimethylaminomethylidene)oxolan-2-one.
What is the SMILES notation for (3E)-3-(dimethylaminomethylidene)oxolan-2-one?
The canonical SMILES for (3E)-3-(dimethylaminomethylidene)oxolan-2-one is CN(C)/C=C1\CCOC1=O.
What is the InChIKey of (3E)-3-(dimethylaminomethylidene)oxolan-2-one?
The InChIKey is TVGHSXBYKSMSHY-AATRIKPKSA-N. The full InChI is InChI=1S/C7H11NO2/c1-8(2)5-6-3-4-10-7(6)9/h5H,3-4H2,1-2H3/b6-5+.
What are the key properties of (3E)-3-(dimethylaminomethylidene)oxolan-2-one?
(3E)-3-(dimethylaminomethylidene)oxolan-2-one has a molecular weight of 141.17 g/mol, XLogP of 0.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(dimethylaminomethylidene)oxolan-2-one is sourced from PubChem (CID 5383830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).