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

C12H18O4 — CID 22228791

IUPAC(3,4,4,5,5-pentamethyl-2-oxooxolan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC1(C)C(=O)OC(C)(C)C1(C)C
InChIInChI=1S/C12H18O4/c1-7-8(13)15-12(6)9(14)16-11(4,5)10(12,2)3/h7H,1H2,2-6H3
InChIKeyVYLYBCQVHDBRJO-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.84
Rot. Bonds2

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

(3,4,4,5,5-pentamethyl-2-oxooxolan-3-yl) prop-2-enoate (PubChem CID 22228791) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (3,4,4,5,5-pentamethyl-2-oxooxolan-3-yl) prop-2-enoate.

Molecular Properties

Compound Name(3,4,4,5,5-pentamethyl-2-oxooxolan-3-yl) prop-2-enoate
PubChem CID22228791
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(3,4,4,5,5-pentamethyl-2-oxooxolan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC1(C)C(=O)OC(C)(C)C1(C)C
InChIInChI=1S/C12H18O4/c1-7-8(13)15-12(6)9(14)16-11(4,5)10(12,2)3/h7H,1H2,2-6H3
InChIKeyVYLYBCQVHDBRJO-UHFFFAOYSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.84
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 (3,4,4,5,5-pentamethyl-2-oxooxolan-3-yl) prop-2-enoate?
The IUPAC name of (3,4,4,5,5-pentamethyl-2-oxooxolan-3-yl) prop-2-enoate (CID 22228791) is (3,4,4,5,5-pentamethyl-2-oxooxolan-3-yl) prop-2-enoate.
What is the SMILES notation for (3,4,4,5,5-pentamethyl-2-oxooxolan-3-yl) prop-2-enoate?
The canonical SMILES for (3,4,4,5,5-pentamethyl-2-oxooxolan-3-yl) prop-2-enoate is C=CC(=O)OC1(C)C(=O)OC(C)(C)C1(C)C.
What is the InChIKey of (3,4,4,5,5-pentamethyl-2-oxooxolan-3-yl) prop-2-enoate?
The InChIKey is VYLYBCQVHDBRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-7-8(13)15-12(6)9(14)16-11(4,5)10(12,2)3/h7H,1H2,2-6H3.
What are the key properties of (3,4,4,5,5-pentamethyl-2-oxooxolan-3-yl) prop-2-enoate?
(3,4,4,5,5-pentamethyl-2-oxooxolan-3-yl) prop-2-enoate has a molecular weight of 226.27 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,4,5,5-pentamethyl-2-oxooxolan-3-yl) prop-2-enoate is sourced from PubChem (CID 22228791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).