(4,4-dimethyl-2-oxooxolan-3-yl) prop-2-enoate

C9H12O4 — CID 3529221

IUPAC(4,4-dimethyl-2-oxooxolan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC1C(=O)OCC1(C)C
InChIInChI=1S/C9H12O4/c1-4-6(10)13-7-8(11)12-5-9(7,2)3/h4,7H,1,5H2,2-3H3
InChIKeyICMBTQSRUNSRKI-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.67
Rot. Bonds2

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

(4,4-dimethyl-2-oxooxolan-3-yl) prop-2-enoate (PubChem CID 3529221) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (4,4-dimethyl-2-oxooxolan-3-yl) prop-2-enoate.

Molecular Properties

Compound Name(4,4-dimethyl-2-oxooxolan-3-yl) prop-2-enoate
PubChem CID3529221
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(4,4-dimethyl-2-oxooxolan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC1C(=O)OCC1(C)C
InChIInChI=1S/C9H12O4/c1-4-6(10)13-7-8(11)12-5-9(7,2)3/h4,7H,1,5H2,2-3H3
InChIKeyICMBTQSRUNSRKI-UHFFFAOYSA-N
XLogP0.67
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 ≤ 50.67
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 (4,4-dimethyl-2-oxooxolan-3-yl) prop-2-enoate?
The IUPAC name of (4,4-dimethyl-2-oxooxolan-3-yl) prop-2-enoate (CID 3529221) is (4,4-dimethyl-2-oxooxolan-3-yl) prop-2-enoate.
What is the SMILES notation for (4,4-dimethyl-2-oxooxolan-3-yl) prop-2-enoate?
The canonical SMILES for (4,4-dimethyl-2-oxooxolan-3-yl) prop-2-enoate is C=CC(=O)OC1C(=O)OCC1(C)C.
What is the InChIKey of (4,4-dimethyl-2-oxooxolan-3-yl) prop-2-enoate?
The InChIKey is ICMBTQSRUNSRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-4-6(10)13-7-8(11)12-5-9(7,2)3/h4,7H,1,5H2,2-3H3.
What are the key properties of (4,4-dimethyl-2-oxooxolan-3-yl) prop-2-enoate?
(4,4-dimethyl-2-oxooxolan-3-yl) prop-2-enoate has a molecular weight of 184.19 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-2-oxooxolan-3-yl) prop-2-enoate is sourced from PubChem (CID 3529221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).