methyl (2Z)-2-(2-ethyl-2-methyl-4-oxooxetan-3-ylidene)acetate

C9H12O4 — CID 10631335

IUPACmethyl (2Z)-2-(2-ethyl-2-methyl-4-oxooxetan-3-ylidene)acetate
SMILESCCC1(C)OC(=O)/C1=C\C(=O)OC
InChIInChI=1S/C9H12O4/c1-4-9(2)6(8(11)13-9)5-7(10)12-3/h5H,4H2,1-3H3/b6-5+
InChIKeyNIVCCIQUGFNWPU-AATRIKPKSA-N
MW184.19 g/mol
LogP0.81
Rot. Bonds2

About methyl (2Z)-2-(2-ethyl-2-methyl-4-oxooxetan-3-ylidene)acetate

methyl (2Z)-2-(2-ethyl-2-methyl-4-oxooxetan-3-ylidene)acetate (PubChem CID 10631335) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl (2Z)-2-(2-ethyl-2-methyl-4-oxooxetan-3-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-(2-ethyl-2-methyl-4-oxooxetan-3-ylidene)acetate
PubChem CID10631335
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namemethyl (2Z)-2-(2-ethyl-2-methyl-4-oxooxetan-3-ylidene)acetate
SMILESCCC1(C)OC(=O)/C1=C\C(=O)OC
InChIInChI=1S/C9H12O4/c1-4-9(2)6(8(11)13-9)5-7(10)12-3/h5H,4H2,1-3H3/b6-5+
InChIKeyNIVCCIQUGFNWPU-AATRIKPKSA-N
XLogP0.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(2-ethyl-2-methyl-4-oxooxetan-3-ylidene)acetate?
The IUPAC name of methyl (2Z)-2-(2-ethyl-2-methyl-4-oxooxetan-3-ylidene)acetate (CID 10631335) is methyl (2Z)-2-(2-ethyl-2-methyl-4-oxooxetan-3-ylidene)acetate.
What is the SMILES notation for methyl (2Z)-2-(2-ethyl-2-methyl-4-oxooxetan-3-ylidene)acetate?
The canonical SMILES for methyl (2Z)-2-(2-ethyl-2-methyl-4-oxooxetan-3-ylidene)acetate is CCC1(C)OC(=O)/C1=C\C(=O)OC.
What is the InChIKey of methyl (2Z)-2-(2-ethyl-2-methyl-4-oxooxetan-3-ylidene)acetate?
The InChIKey is NIVCCIQUGFNWPU-AATRIKPKSA-N. The full InChI is InChI=1S/C9H12O4/c1-4-9(2)6(8(11)13-9)5-7(10)12-3/h5H,4H2,1-3H3/b6-5+.
What are the key properties of methyl (2Z)-2-(2-ethyl-2-methyl-4-oxooxetan-3-ylidene)acetate?
methyl (2Z)-2-(2-ethyl-2-methyl-4-oxooxetan-3-ylidene)acetate has a molecular weight of 184.19 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(2-ethyl-2-methyl-4-oxooxetan-3-ylidene)acetate is sourced from PubChem (CID 10631335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).