(4,5,5-trimethyl-2-oxooxolan-3-yl) prop-2-enoate

C10H14O4 — CID 66919881

IUPAC(4,5,5-trimethyl-2-oxooxolan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC1C(=O)OC(C)(C)C1C
InChIInChI=1S/C10H14O4/c1-5-7(11)13-8-6(2)10(3,4)14-9(8)12/h5-6,8H,1H2,2-4H3
InChIKeyGODXKKMOKDQTBP-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.06
Rot. Bonds2

About (4,5,5-trimethyl-2-oxooxolan-3-yl) prop-2-enoate

(4,5,5-trimethyl-2-oxooxolan-3-yl) prop-2-enoate (PubChem CID 66919881) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (4,5,5-trimethyl-2-oxooxolan-3-yl) prop-2-enoate.

Molecular Properties

Compound Name(4,5,5-trimethyl-2-oxooxolan-3-yl) prop-2-enoate
PubChem CID66919881
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(4,5,5-trimethyl-2-oxooxolan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC1C(=O)OC(C)(C)C1C
InChIInChI=1S/C10H14O4/c1-5-7(11)13-8-6(2)10(3,4)14-9(8)12/h5-6,8H,1H2,2-4H3
InChIKeyGODXKKMOKDQTBP-UHFFFAOYSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4,5,5-trimethyl-2-oxooxolan-3-yl) prop-2-enoate?
The IUPAC name of (4,5,5-trimethyl-2-oxooxolan-3-yl) prop-2-enoate (CID 66919881) is (4,5,5-trimethyl-2-oxooxolan-3-yl) prop-2-enoate.
What is the SMILES notation for (4,5,5-trimethyl-2-oxooxolan-3-yl) prop-2-enoate?
The canonical SMILES for (4,5,5-trimethyl-2-oxooxolan-3-yl) prop-2-enoate is C=CC(=O)OC1C(=O)OC(C)(C)C1C.
What is the InChIKey of (4,5,5-trimethyl-2-oxooxolan-3-yl) prop-2-enoate?
The InChIKey is GODXKKMOKDQTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-5-7(11)13-8-6(2)10(3,4)14-9(8)12/h5-6,8H,1H2,2-4H3.
What are the key properties of (4,5,5-trimethyl-2-oxooxolan-3-yl) prop-2-enoate?
(4,5,5-trimethyl-2-oxooxolan-3-yl) prop-2-enoate has a molecular weight of 198.22 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5,5-trimethyl-2-oxooxolan-3-yl) prop-2-enoate is sourced from PubChem (CID 66919881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).