5-(ethoxymethoxymethyl)-3-methylideneoxolan-2-one

C9H14O4 — CID 130375953

IUPAC5-(ethoxymethoxymethyl)-3-methylideneoxolan-2-one
SMILESC=C1CC(COCOCC)OC1=O
InChIInChI=1S/C9H14O4/c1-3-11-6-12-5-8-4-7(2)9(10)13-8/h8H,2-6H2,1H3
InChIKeyDHUPCVGPEVACBN-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.87
Rot. Bonds5

About 5-(ethoxymethoxymethyl)-3-methylideneoxolan-2-one

5-(ethoxymethoxymethyl)-3-methylideneoxolan-2-one (PubChem CID 130375953) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 5-(ethoxymethoxymethyl)-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name5-(ethoxymethoxymethyl)-3-methylideneoxolan-2-one
PubChem CID130375953
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name5-(ethoxymethoxymethyl)-3-methylideneoxolan-2-one
SMILESC=C1CC(COCOCC)OC1=O
InChIInChI=1S/C9H14O4/c1-3-11-6-12-5-8-4-7(2)9(10)13-8/h8H,2-6H2,1H3
InChIKeyDHUPCVGPEVACBN-UHFFFAOYSA-N
XLogP0.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(ethoxymethoxymethyl)-3-methylideneoxolan-2-one?
The IUPAC name of 5-(ethoxymethoxymethyl)-3-methylideneoxolan-2-one (CID 130375953) is 5-(ethoxymethoxymethyl)-3-methylideneoxolan-2-one.
What is the SMILES notation for 5-(ethoxymethoxymethyl)-3-methylideneoxolan-2-one?
The canonical SMILES for 5-(ethoxymethoxymethyl)-3-methylideneoxolan-2-one is C=C1CC(COCOCC)OC1=O.
What is the InChIKey of 5-(ethoxymethoxymethyl)-3-methylideneoxolan-2-one?
The InChIKey is DHUPCVGPEVACBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-11-6-12-5-8-4-7(2)9(10)13-8/h8H,2-6H2,1H3.
What are the key properties of 5-(ethoxymethoxymethyl)-3-methylideneoxolan-2-one?
5-(ethoxymethoxymethyl)-3-methylideneoxolan-2-one has a molecular weight of 186.21 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethoxymethoxymethyl)-3-methylideneoxolan-2-one is sourced from PubChem (CID 130375953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).