ethyl 6,6-dimethyl-2-oxooxane-3-carboxylate

C10H16O4 — CID 18996493

IUPACethyl 6,6-dimethyl-2-oxooxane-3-carboxylate
SMILESCCOC(=O)C1CCC(C)(C)OC1=O
InChIInChI=1S/C10H16O4/c1-4-13-8(11)7-5-6-10(2,3)14-9(7)12/h7H,4-6H2,1-3H3
InChIKeyLDZNTMPGLANOEV-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.28
Rot. Bonds2

About ethyl 6,6-dimethyl-2-oxooxane-3-carboxylate

ethyl 6,6-dimethyl-2-oxooxane-3-carboxylate (PubChem CID 18996493) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is ethyl 6,6-dimethyl-2-oxooxane-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,6-dimethyl-2-oxooxane-3-carboxylate
PubChem CID18996493
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameethyl 6,6-dimethyl-2-oxooxane-3-carboxylate
SMILESCCOC(=O)C1CCC(C)(C)OC1=O
InChIInChI=1S/C10H16O4/c1-4-13-8(11)7-5-6-10(2,3)14-9(7)12/h7H,4-6H2,1-3H3
InChIKeyLDZNTMPGLANOEV-UHFFFAOYSA-N
XLogP1.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,6-dimethyl-2-oxooxane-3-carboxylate?
The IUPAC name of ethyl 6,6-dimethyl-2-oxooxane-3-carboxylate (CID 18996493) is ethyl 6,6-dimethyl-2-oxooxane-3-carboxylate.
What is the SMILES notation for ethyl 6,6-dimethyl-2-oxooxane-3-carboxylate?
The canonical SMILES for ethyl 6,6-dimethyl-2-oxooxane-3-carboxylate is CCOC(=O)C1CCC(C)(C)OC1=O.
What is the InChIKey of ethyl 6,6-dimethyl-2-oxooxane-3-carboxylate?
The InChIKey is LDZNTMPGLANOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-13-8(11)7-5-6-10(2,3)14-9(7)12/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 6,6-dimethyl-2-oxooxane-3-carboxylate?
ethyl 6,6-dimethyl-2-oxooxane-3-carboxylate has a molecular weight of 200.23 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,6-dimethyl-2-oxooxane-3-carboxylate is sourced from PubChem (CID 18996493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).