(4-methyl-5-oxooxolan-2-yl)methyl prop-2-enoate;(E)-3-phenylprop-2-enoic acid

C18H20O6 — CID 142300994

IUPAC(4-methyl-5-oxooxolan-2-yl)methyl prop-2-enoate;(E)-3-phenylprop-2-enoic acid
SMILESC=CC(=O)OCC1CC(C)C(=O)O1.O=C(O)/C=C/c1ccccc1
InChIInChI=1S/C9H12O4.C9H8O2/c1-3-8(10)12-5-7-4-6(2)9(11)13-7;10-9(11)7-6-8-4-2-1-3-5-8/h3,6-7H,1,4-5H2,2H3;1-7H,(H,10,11)/b;7-6+
InChIKeyXHMVRIGUYXUAOM-UETGHTDLSA-N
MW332.35 g/mol
LogP2.45
Rot. Bonds5

About (4-methyl-5-oxooxolan-2-yl)methyl prop-2-enoate;(E)-3-phenylprop-2-enoic acid

(4-methyl-5-oxooxolan-2-yl)methyl prop-2-enoate;(E)-3-phenylprop-2-enoic acid (PubChem CID 142300994) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is (4-methyl-5-oxooxolan-2-yl)methyl prop-2-enoate;(E)-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(4-methyl-5-oxooxolan-2-yl)methyl prop-2-enoate;(E)-3-phenylprop-2-enoic acid
PubChem CID142300994
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name(4-methyl-5-oxooxolan-2-yl)methyl prop-2-enoate;(E)-3-phenylprop-2-enoic acid
SMILESC=CC(=O)OCC1CC(C)C(=O)O1.O=C(O)/C=C/c1ccccc1
InChIInChI=1S/C9H12O4.C9H8O2/c1-3-8(10)12-5-7-4-6(2)9(11)13-7;10-9(11)7-6-8-4-2-1-3-5-8/h3,6-7H,1,4-5H2,2H3;1-7H,(H,10,11)/b;7-6+
InChIKeyXHMVRIGUYXUAOM-UETGHTDLSA-N
XLogP2.45
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-5-oxooxolan-2-yl)methyl prop-2-enoate;(E)-3-phenylprop-2-enoic acid?
The IUPAC name of (4-methyl-5-oxooxolan-2-yl)methyl prop-2-enoate;(E)-3-phenylprop-2-enoic acid (CID 142300994) is (4-methyl-5-oxooxolan-2-yl)methyl prop-2-enoate;(E)-3-phenylprop-2-enoic acid.
What is the SMILES notation for (4-methyl-5-oxooxolan-2-yl)methyl prop-2-enoate;(E)-3-phenylprop-2-enoic acid?
The canonical SMILES for (4-methyl-5-oxooxolan-2-yl)methyl prop-2-enoate;(E)-3-phenylprop-2-enoic acid is C=CC(=O)OCC1CC(C)C(=O)O1.O=C(O)/C=C/c1ccccc1.
What is the InChIKey of (4-methyl-5-oxooxolan-2-yl)methyl prop-2-enoate;(E)-3-phenylprop-2-enoic acid?
The InChIKey is XHMVRIGUYXUAOM-UETGHTDLSA-N. The full InChI is InChI=1S/C9H12O4.C9H8O2/c1-3-8(10)12-5-7-4-6(2)9(11)13-7;10-9(11)7-6-8-4-2-1-3-5-8/h3,6-7H,1,4-5H2,2H3;1-7H,(H,10,11)/b;7-6+.
What are the key properties of (4-methyl-5-oxooxolan-2-yl)methyl prop-2-enoate;(E)-3-phenylprop-2-enoic acid?
(4-methyl-5-oxooxolan-2-yl)methyl prop-2-enoate;(E)-3-phenylprop-2-enoic acid has a molecular weight of 332.35 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-5-oxooxolan-2-yl)methyl prop-2-enoate;(E)-3-phenylprop-2-enoic acid is sourced from PubChem (CID 142300994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).